3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid

C13H17NO6S — CID 3898544

IUPAC3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-8(2)6-11(13(17)18)14-21(19,20)10-5-3-4-9(7-10)12(15)16/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJNVHWCIOBJHXIY-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.16
Rot. Bonds7

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

3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 3898544) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid
PubChem CID3898544
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-8(2)6-11(13(17)18)14-21(19,20)10-5-3-4-9(7-10)12(15)16/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJNVHWCIOBJHXIY-UHFFFAOYSA-N
XLogP1.16
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid (CID 3898544) is 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid is CC(C)CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is JNVHWCIOBJHXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8(2)6-11(13(17)18)14-21(19,20)10-5-3-4-9(7-10)12(15)16/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid?
3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-3-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3898544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).