3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C20H14ClN3O4S2 — CID 155272084

IUPAC3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1Cl
InChIInChI=1S/C20H14ClN3O4S2/c21-16-7-15(18-9-29-10-23-18)17(5-13(16)8-22)24-30(27,28)19-6-12(20(25)26)3-4-14(19)11-1-2-11/h3-7,9-11,24H,1-2H2,(H,25,26)
InChIKeySNQYGCPPWSEYHT-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.71
Rot. Bonds6

About 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155272084) has the molecular formula C20H14ClN3O4S2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155272084
Molecular FormulaC20H14ClN3O4S2
Molecular Weight459.94 g/mol
Exact Mass459.01
IUPAC Name3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1Cl
InChIInChI=1S/C20H14ClN3O4S2/c21-16-7-15(18-9-29-10-23-18)17(5-13(16)8-22)24-30(27,28)19-6-12(20(25)26)3-4-14(19)11-1-2-11/h3-7,9-11,24H,1-2H2,(H,25,26)
InChIKeySNQYGCPPWSEYHT-UHFFFAOYSA-N
XLogP4.71
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271462
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
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
3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279901
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167595240
3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444870
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155272084) is 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is SNQYGCPPWSEYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S2/c21-16-7-15(18-9-29-10-23-18)17(5-13(16)8-22)24-30(27,28)19-6-12(20(25)26)3-4-14(19)11-1-2-11/h3-7,9-11,24H,1-2H2,(H,25,26).
What are the key properties of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 459.94 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155272084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).