4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid

C14H18ClNO4S — CID 107411393

IUPAC4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
SMILESCC1CCC(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C14H18ClNO4S/c1-9-2-3-10(6-9)8-16-21(19,20)13-7-11(14(17)18)4-5-12(13)15/h4-5,7,9-10,16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyYFMBGAZAESBBGV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.75
Rot. Bonds5

About 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid

4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid (PubChem CID 107411393) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
PubChem CID107411393
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
SMILESCC1CCC(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C14H18ClNO4S/c1-9-2-3-10(6-9)8-16-21(19,20)13-7-11(14(17)18)4-5-12(13)15/h4-5,7,9-10,16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyYFMBGAZAESBBGV-UHFFFAOYSA-N
XLogP2.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-3-(hydroxymethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106000246
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
CID 63296325
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
5-amino-2-chloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 29031468
2-chloro-N-[(3-methylcyclopentyl)methyl]pyridine-3-sulfonamide
CID 107412513
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
2,5-dichloro-3-(hydroxymethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106000226
4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 66006224
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid (CID 107411393) is 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid is CC1CCC(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid?
The InChIKey is YFMBGAZAESBBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-2-3-10(6-9)8-16-21(19,20)13-7-11(14(17)18)4-5-12(13)15/h4-5,7,9-10,16H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid?
4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107411393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).