3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid

C12H15NO6S — CID 3476550

IUPAC3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-7(2)10(12(16)17)13-20(18,19)9-5-3-4-8(6-9)11(14)15/h3-7,10,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyVQEQQLHFKDMDIE-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.77
Rot. Bonds6

About 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid

3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid (PubChem CID 3476550) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
PubChem CID3476550
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-7(2)10(12(16)17)13-20(18,19)9-5-3-4-8(6-9)11(14)15/h3-7,10,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyVQEQQLHFKDMDIE-UHFFFAOYSA-N
XLogP0.77
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067792
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124
3-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
3-(heptan-2-ylsulfamoyl)benzoic acid
CID 43398472
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348

Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid (CID 3476550) is 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid is CC(C)C(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid?
The InChIKey is VQEQQLHFKDMDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-7(2)10(12(16)17)13-20(18,19)9-5-3-4-8(6-9)11(14)15/h3-7,10,13H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid?
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3476550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).