3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C21H14Cl2N2O4S2 — CID 155271651

IUPAC3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4S2/c22-16-9-15(18-5-6-20(23)30-18)17(7-13(16)10-24)25-31(28,29)19-8-12(21(26)27)3-4-14(19)11-1-2-11/h3-9,11,25H,1-2H2,(H,26,27)
InChIKeySZQFLDGTTYZQII-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.97
Rot. Bonds6

About 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271651) has the molecular formula C21H14Cl2N2O4S2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271651
Molecular FormulaC21H14Cl2N2O4S2
Molecular Weight493.39 g/mol
Exact Mass491.98
IUPAC Name3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4S2/c22-16-9-15(18-5-6-20(23)30-18)17(7-13(16)10-24)25-31(28,29)19-8-12(21(26)27)3-4-14(19)11-1-2-11/h3-9,11,25H,1-2H2,(H,26,27)
InChIKeySZQFLDGTTYZQII-UHFFFAOYSA-N
XLogP5.97
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272084
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444887
3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444856
3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445077
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271462
methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271672
3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613158
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271651) is 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is SZQFLDGTTYZQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S2/c22-16-9-15(18-5-6-20(23)30-18)17(7-13(16)10-24)25-31(28,29)19-8-12(21(26)27)3-4-14(19)11-1-2-11/h3-9,11,25H,1-2H2,(H,26,27).
What are the key properties of 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 493.39 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).