3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid

C12H17NO4S — CID 102823160

IUPAC3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
SMILESCC(C)(CNc1cccc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-12(2,18(3,16)17)8-13-10-6-4-5-9(7-10)11(14)15/h4-7,13H,8H2,1-3H3,(H,14,15)
InChIKeyBCBHAMWDCWXKTB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.62
Rot. Bonds5

About 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid

3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid (PubChem CID 102823160) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
PubChem CID102823160
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
SMILESCC(C)(CNc1cccc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-12(2,18(3,16)17)8-13-10-6-4-5-9(7-10)11(14)15/h4-7,13H,8H2,1-3H3,(H,14,15)
InChIKeyBCBHAMWDCWXKTB-UHFFFAOYSA-N
XLogP1.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methyl-2-methylsulfonylpropyl)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-(methylsulfonylmethylamino)benzoic acid
CID 68815004
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 115485540
3-[(methylsulfonimidoyl)amino]benzoic acid
CID 164648451
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
The IUPAC name of 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid (CID 102823160) is 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid is CC(C)(CNc1cccc(C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
The InChIKey is BCBHAMWDCWXKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,18(3,16)17)8-13-10-6-4-5-9(7-10)11(14)15/h4-7,13H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid is sourced from PubChem (CID 102823160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).