3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C25H28N2O5S — CID 167444870

IUPAC3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCc1cc(OC2CCCC2(C)C)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N
InChIInChI=1S/C25H28N2O5S/c1-15-11-21(32-23-5-4-10-25(23,2)3)20(12-18(15)14-26)27-33(30,31)22-13-17(24(28)29)8-9-19(22)16-6-7-16/h8-9,11-13,16,23,27H,4-7,10H2,1-3H3,(H,28,29)
InChIKeyONEWZMYJAKJEPK-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.20
Rot. Bonds7

About 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444870) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444870
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCc1cc(OC2CCCC2(C)C)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N
InChIInChI=1S/C25H28N2O5S/c1-15-11-21(32-23-5-4-10-25(23,2)3)20(12-18(15)14-26)27-33(30,31)22-13-17(24(28)29)8-9-19(22)16-6-7-16/h8-9,11-13,16,23,27H,4-7,10H2,1-3H3,(H,28,29)
InChIKeyONEWZMYJAKJEPK-UHFFFAOYSA-N
XLogP5.20
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

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
methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 171482246
3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444856
3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444887
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
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
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 150484718

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444870) is 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is Cc1cc(OC2CCCC2(C)C)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N.
What is the InChIKey of 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is ONEWZMYJAKJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-15-11-21(32-23-5-4-10-25(23,2)3)20(12-18(15)14-26)27-33(30,31)22-13-17(24(28)29)8-9-19(22)16-6-7-16/h8-9,11-13,16,23,27H,4-7,10H2,1-3H3,(H,28,29).
What are the key properties of 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 468.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).