3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid

C12H16N2O5S — CID 119219579

IUPAC3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
SMILESCC(C)(NS(C)(=O)=O)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-12(2,14-20(3,18)19)11(17)13-9-6-4-5-8(7-9)10(15)16/h4-7,14H,1-3H3,(H,13,17)(H,15,16)
InChIKeyHSOJOIHWDXJHRU-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.65
Rot. Bonds5

About 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid

3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid (PubChem CID 119219579) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
PubChem CID119219579
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
SMILESCC(C)(NS(C)(=O)=O)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-12(2,14-20(3,18)19)11(17)13-9-6-4-5-8(7-9)10(15)16/h4-7,14H,1-3H3,(H,13,17)(H,15,16)
InChIKeyHSOJOIHWDXJHRU-UHFFFAOYSA-N
XLogP0.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]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

Related Compounds

3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
3-[(methylsulfonimidoyl)amino]benzoic acid
CID 164648451
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid
CID 102374289
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-(methylamino)benzoic acid;hydrochloride
CID 55250935

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid (CID 119219579) is 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid is CC(C)(NS(C)(=O)=O)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is HSOJOIHWDXJHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-12(2,14-20(3,18)19)11(17)13-9-6-4-5-8(7-9)10(15)16/h4-7,14H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid?
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 119219579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).