3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C22H15N3O4S2 — CID 155271348

IUPAC3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2ccc(C#N)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H15N3O4S2/c23-11-13-1-6-18(20-8-5-16(12-24)30-20)19(9-13)25-31(28,29)21-10-15(22(26)27)4-7-17(21)14-2-3-14/h1,4-10,14,25H,2-3H2,(H,26,27)
InChIKeyPWBFTBPBWSZDNX-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.53
Rot. Bonds6

About 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271348) has the molecular formula C22H15N3O4S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271348
Molecular FormulaC22H15N3O4S2
Molecular Weight449.51 g/mol
Exact Mass449.05
IUPAC Name3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2ccc(C#N)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H15N3O4S2/c23-11-13-1-6-18(20-8-5-16(12-24)30-20)19(9-13)25-31(28,29)21-10-15(22(26)27)4-7-17(21)14-2-3-14/h1,4-10,14,25H,2-3H2,(H,26,27)
InChIKeyPWBFTBPBWSZDNX-UHFFFAOYSA-N
XLogP4.53
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271462
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272084
methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 150484718
4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167587492
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167607098

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271348) is 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2ccc(C#N)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is PWBFTBPBWSZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S2/c23-11-13-1-6-18(20-8-5-16(12-24)30-20)19(9-13)25-31(28,29)21-10-15(22(26)27)4-7-17(21)14-2-3-14/h1,4-10,14,25H,2-3H2,(H,26,27).
What are the key properties of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).