5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid

C13H16ClNO6S — CID 5120365

IUPAC5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)8-4-5-10(14)9(6-8)12(16)17/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCNKFCEUBFWDWJK-UHFFFAOYSA-N
MW349.79 g/mol
LogP1.82
Rot. Bonds7

About 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid

5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid (PubChem CID 5120365) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
PubChem CID5120365
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)8-4-5-10(14)9(6-8)12(16)17/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCNKFCEUBFWDWJK-UHFFFAOYSA-N
XLogP1.82
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6541721
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
2-chloro-5-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185797

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid (CID 5120365) is 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid is CCC(C)C(NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is CNKFCEUBFWDWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)8-4-5-10(14)9(6-8)12(16)17/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid?
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid has a molecular weight of 349.79 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 5120365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).