3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide

C20H16ClN3O3S2 — CID 41117434

IUPAC3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C20H16ClN3O3S2/c1-24(2)29(26,27)16-5-3-4-14(10-16)19(25)17(11-22)20-23-18(12-28-20)13-6-8-15(21)9-7-13/h3-10,12,17H,1-2H3/t17-/m0/s1
InChIKeyJMWKVIININBUKG-KRWDZBQOSA-N
MW445.95 g/mol
LogP4.20
Rot. Bonds6

About 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide

3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 41117434) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
PubChem CID41117434
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C20H16ClN3O3S2/c1-24(2)29(26,27)16-5-3-4-14(10-16)19(25)17(11-22)20-23-18(12-28-20)13-6-8-15(21)9-7-13/h3-10,12,17H,1-2H3/t17-/m0/s1
InChIKeyJMWKVIININBUKG-KRWDZBQOSA-N
XLogP4.20
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
CID 4796016
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
CID 86981780
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4653870
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile
CID 78869439
3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23770802
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138
N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide
CID 4830567

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide (CID 41117434) is 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JMWKVIININBUKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-24(2)29(26,27)16-5-3-4-14(10-16)19(25)17(11-22)20-23-18(12-28-20)13-6-8-15(21)9-7-13/h3-10,12,17H,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide?
3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 445.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 41117434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).