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A1IBO : Summary

Code

A1IBO

One-letter code

X

Molecule name

~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide

Formula

C18 H20 F2 N2 O2 S

Formal charge

0

Molecular weight

366.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C[CH](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2
SMILES OpenEye OEToolkits 2.0.7 CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N
Canonical SMILES CACTVS 3.385 CN(C[C@H](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N

IUPAC InChI

InChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1

IUPAC InChI key

UBWQUDPTHTZTJA-SFHVURJKSA-N
A1IBO

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-14

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned