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

C22H19ClF2N2O5S — CID 167444820

IUPAC3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCC(F)(F)C2)cc1Cl
InChIInChI=1S/C22H19ClF2N2O5S/c23-17-9-19(32-15-5-6-22(24,25)10-15)18(7-14(17)11-26)27-33(30,31)20-8-13(21(28)29)3-4-16(20)12-1-2-12/h3-4,7-9,12,15,27H,1-2,5-6,10H2,(H,28,29)
InChIKeyARPUKMMMZFPJDG-UHFFFAOYSA-N
MW496.92 g/mol
LogP5.15
Rot. Bonds7

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

3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444820) has the molecular formula C22H19ClF2N2O5S and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444820
Molecular FormulaC22H19ClF2N2O5S
Molecular Weight496.92 g/mol
Exact Mass496.07
IUPAC Name3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCC(F)(F)C2)cc1Cl
InChIInChI=1S/C22H19ClF2N2O5S/c23-17-9-19(32-15-5-6-22(24,25)10-15)18(7-14(17)11-26)27-33(30,31)20-8-13(21(28)29)3-4-16(20)12-1-2-12/h3-4,7-9,12,15,27H,1-2,5-6,10H2,(H,28,29)
InChIKeyARPUKMMMZFPJDG-UHFFFAOYSA-N
XLogP5.15
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

3-[(5-Cyano-2-cyclopentyloxy-4-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444812
3-[[4-Chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444814
3-[[4-Chloro-5-cyano-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444817
3-[4-Chloro-5-cyano-2-(2,2-difluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444825
3-[4-Chloro-5-cyano-2-(2-fluorocyclopentyl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444826
3-[[4-Chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444832
3-[[2-Cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
CID 167444833
3-[[2-Cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
CID 167444836
3-[[4-Chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444846
3-[4-Chloro-5-cyano-2-[(3,3-difluorocyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444849
3-[(5-Cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
3-[[5-Cyano-2-[(1-fluorocyclobutyl)methoxy]-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444866

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444820) is 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CCC(F)(F)C2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is ARPUKMMMZFPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O5S/c23-17-9-19(32-15-5-6-22(24,25)10-15)18(7-14(17)11-26)27-33(30,31)20-8-13(21(28)29)3-4-16(20)12-1-2-12/h3-4,7-9,12,15,27H,1-2,5-6,10H2,(H,28,29).
What are the key properties of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 496.92 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).