3-(ethylsulfonylamino)-4-methylbenzoic acid

C10H13NO4S — CID 2100649

IUPAC3-(ethylsulfonylamino)-4-methylbenzoic acid
SMILESCCS(=O)(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C10H13NO4S/c1-3-16(14,15)11-9-6-8(10(12)13)5-4-7(9)2/h4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyGRPRVMJSYQQXIJ-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.45
Rot. Bonds4

About 3-(ethylsulfonylamino)-4-methylbenzoic acid

3-(ethylsulfonylamino)-4-methylbenzoic acid (PubChem CID 2100649) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-(ethylsulfonylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(ethylsulfonylamino)-4-methylbenzoic acid
PubChem CID2100649
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3-(ethylsulfonylamino)-4-methylbenzoic acid
SMILESCCS(=O)(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C10H13NO4S/c1-3-16(14,15)11-9-6-8(10(12)13)5-4-7(9)2/h4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyGRPRVMJSYQQXIJ-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(ethylsulfonylamino)-4-methylbenzoic 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-(ethylsulfonylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(ethylsulfonylamino)-4-methylbenzoic acid (CID 2100649) is 3-(ethylsulfonylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(ethylsulfonylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(ethylsulfonylamino)-4-methylbenzoic acid is CCS(=O)(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(ethylsulfonylamino)-4-methylbenzoic acid?
The InChIKey is GRPRVMJSYQQXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-16(14,15)11-9-6-8(10(12)13)5-4-7(9)2/h4-6,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(ethylsulfonylamino)-4-methylbenzoic acid?
3-(ethylsulfonylamino)-4-methylbenzoic acid has a molecular weight of 243.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylamino)-4-methylbenzoic acid is sourced from PubChem (CID 2100649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).