3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C22H21ClN2O6S — CID 167444887

IUPAC3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCC(O)C2)cc1Cl
InChIInChI=1S/C22H21ClN2O6S/c23-18-10-20(31-16-5-4-15(26)9-16)19(7-14(18)11-24)25-32(29,30)21-8-13(22(27)28)3-6-17(21)12-1-2-12/h3,6-8,10,12,15-16,25-26H,1-2,4-5,9H2,(H,27,28)
InChIKeyWUAKNZYOTUKGLC-UHFFFAOYSA-N
MW476.94 g/mol
LogP3.88
Rot. Bonds7

About 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444887) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444887
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC Name3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCC(O)C2)cc1Cl
InChIInChI=1S/C22H21ClN2O6S/c23-18-10-20(31-16-5-4-15(26)9-16)19(7-14(18)11-24)25-32(29,30)21-8-13(22(27)28)3-6-17(21)12-1-2-12/h3,6-8,10,12,15-16,25-26H,1-2,4-5,9H2,(H,27,28)
InChIKeyWUAKNZYOTUKGLC-UHFFFAOYSA-N
XLogP3.88
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444856
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445077
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272084
3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444870
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
CID 167444821
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-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444887) is 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCC(O)C2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is WUAKNZYOTUKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c23-18-10-20(31-16-5-4-15(26)9-16)19(7-14(18)11-24)25-32(29,30)21-8-13(22(27)28)3-6-17(21)12-1-2-12/h3,6-8,10,12,15-16,25-26H,1-2,4-5,9H2,(H,27,28).
What are the key properties of 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 476.94 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).