4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid

C24H23NO6S3 — CID 155272119

IUPAC4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3CC3)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C24H23NO6S3/c1-33(28,29)17-7-9-19(22-11-10-21(32-22)15-4-5-15)20(13-17)25-34(30,31)23-12-16(24(26)27)6-8-18(23)14-2-3-14/h6-15,25H,2-5H2,1H3,(H,26,27)
InChIKeyMZRDVPMOFQGLBX-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.07
Rot. Bonds8

About 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid (PubChem CID 155272119) has the molecular formula C24H23NO6S3 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
PubChem CID155272119
Molecular FormulaC24H23NO6S3
Molecular Weight517.65 g/mol
Exact Mass517.07
IUPAC Name4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3CC3)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C24H23NO6S3/c1-33(28,29)17-7-9-19(22-11-10-21(32-22)15-4-5-15)20(13-17)25-34(30,31)23-12-16(24(26)27)6-8-18(23)14-2-3-14/h6-15,25H,2-5H2,1H3,(H,26,27)
InChIKeyMZRDVPMOFQGLBX-UHFFFAOYSA-N
XLogP5.07
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613158
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
CID 155271684
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271672
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272084
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-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271462
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid (CID 155272119) is 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid is CS(=O)(=O)c1ccc(-c2ccc(C3CC3)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
The InChIKey is MZRDVPMOFQGLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S3/c1-33(28,29)17-7-9-19(22-11-10-21(32-22)15-4-5-15)20(13-17)25-34(30,31)23-12-16(24(26)27)6-8-18(23)14-2-3-14/h6-15,25H,2-5H2,1H3,(H,26,27).
What are the key properties of 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid has a molecular weight of 517.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155272119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).