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

C22H21ClN2O5S — CID 167444856

IUPAC3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCC1CCC1Oc1cc(Cl)c(C#N)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C22H21ClN2O5S/c1-12-2-7-19(12)30-20-10-17(23)15(11-24)8-18(20)25-31(28,29)21-9-14(22(26)27)5-6-16(21)13-3-4-13/h5-6,8-10,12-13,19,25H,2-4,7H2,1H3,(H,26,27)
InChIKeyDKWQMSJSGDVLOX-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.77
Rot. Bonds7

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

3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444856) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444856
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCC1CCC1Oc1cc(Cl)c(C#N)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1
InChIInChI=1S/C22H21ClN2O5S/c1-12-2-7-19(12)30-20-10-17(23)15(11-24)8-18(20)25-31(28,29)21-9-14(22(26)27)5-6-16(21)13-3-4-13/h5-6,8-10,12-13,19,25H,2-4,7H2,1H3,(H,26,27)
InChIKeyDKWQMSJSGDVLOX-UHFFFAOYSA-N
XLogP4.77
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444887
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-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444856) is 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is CC1CCC1Oc1cc(Cl)c(C#N)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C1CC1.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is DKWQMSJSGDVLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-12-2-7-19(12)30-20-10-17(23)15(11-24)8-18(20)25-31(28,29)21-9-14(22(26)27)5-6-16(21)13-3-4-13/h5-6,8-10,12-13,19,25H,2-4,7H2,1H3,(H,26,27).
What are the key properties of 3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 460.94 g/mol, XLogP of 4.77, 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-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).