Chemical Components in the PDB

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T6M : Summary

Code

T6M

One-letter code

X

Molecule name

1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

Formula

C12 H15 Cl N2 O3 S

Formal charge

0

Molecular weight

302.777 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C12H15ClN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3

IUPAC InChI key

VTRBWFKJTCGLDP-UHFFFAOYSA-N
T6M

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned