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

C24H25ClN2O5S — CID 167445077

IUPAC3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCC1(C)CCCC1Oc1cc(Cl)c(C#N)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C24H25ClN2O5S/c1-24(2)9-3-4-22(24)32-20-12-18(25)16(13-26)10-19(20)27-33(30,31)21-11-15(23(28)29)7-8-17(21)14-5-6-14/h7-8,10-12,14,22,27H,3-6,9H2,1-2H3,(H,28,29)
InChIKeyZNZUBJUROUEMED-UHFFFAOYSA-N
MW488.99 g/mol
LogP5.55
Rot. Bonds7

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

3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167445077) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167445077
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Name3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCC1(C)CCCC1Oc1cc(Cl)c(C#N)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C24H25ClN2O5S/c1-24(2)9-3-4-22(24)32-20-12-18(25)16(13-26)10-19(20)27-33(30,31)21-11-15(23(28)29)7-8-17(21)14-5-6-14/h7-8,10-12,14,22,27H,3-6,9H2,1-2H3,(H,28,29)
InChIKeyZNZUBJUROUEMED-UHFFFAOYSA-N
XLogP5.55
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[5-cyano-2-(2,2-dimethylcyclopentyl)oxy-4-methylphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444870
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
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-[[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
methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 171482246
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-[[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
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167445077) is 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is CC1(C)CCCC1Oc1cc(Cl)c(C#N)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is ZNZUBJUROUEMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-24(2)9-3-4-22(24)32-20-12-18(25)16(13-26)10-19(20)27-33(30,31)21-11-15(23(28)29)7-8-17(21)14-5-6-14/h7-8,10-12,14,22,27H,3-6,9H2,1-2H3,(H,28,29).
What are the key properties of 3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 488.99 g/mol, XLogP of 5.55, 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-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167445077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).