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Q4Q : Summary
Code
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Q4Q
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One-letter code
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X
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Molecule name
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N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
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Systematic names
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Formula
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C14 H24 N2 O2 S
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Formal charge
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0
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Molecular weight
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284.418 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(NCCN(CC)CC)Cc1ccc(cc1)C |
SMILES
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CACTVS |
3.385 |
CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C |
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IUPAC InChI | InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3 |
IUPAC InChI key | LLYDBPSCQPGQNQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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43 (19 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-08-24
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Last modified at
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2014-09-05
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Status
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Released
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Obsoleted
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Not Assigned
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