2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid

C16H17NO4S — CID 1121560

IUPAC2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid
SMILESCc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C16H17NO4S/c1-12-7-6-10-15(13(12)2)17(11-16(18)19)22(20,21)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBEIQAVSPWGNCMX-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.58
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid

2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid (PubChem CID 1121560) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid
PubChem CID1121560
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid
SMILESCc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C16H17NO4S/c1-12-7-6-10-15(13(12)2)17(11-16(18)19)22(20,21)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBEIQAVSPWGNCMX-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic 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 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid (CID 1121560) is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid is Cc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid?
The InChIKey is BEIQAVSPWGNCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-7-6-10-15(13(12)2)17(11-16(18)19)22(20,21)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid?
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetic acid is sourced from PubChem (CID 1121560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).