3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid

C11H14N2O6S — CID 86679498

IUPAC3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N(CC(N)=O)S(C)(=O)=O
InChIInChI=1S/C11H14N2O6S/c1-19-9-4-3-7(11(15)16)5-8(9)13(6-10(12)14)20(2,17)18/h3-5H,6H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyQPKLMTIYNBLNMC-UHFFFAOYSA-N
MW302.31 g/mol
LogP-0.36
Rot. Bonds6

About 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid

3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid (PubChem CID 86679498) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid
PubChem CID86679498
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N(CC(N)=O)S(C)(=O)=O
InChIInChI=1S/C11H14N2O6S/c1-19-9-4-3-7(11(15)16)5-8(9)13(6-10(12)14)20(2,17)18/h3-5H,6H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyQPKLMTIYNBLNMC-UHFFFAOYSA-N
XLogP-0.36
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic 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

methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate
CID 86720360
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 904036
2-(N-(4-bromophenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 50895197
N-benzyl-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1102401
N-ethyl-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 113155307
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126030283

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid (CID 86679498) is 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1N(CC(N)=O)S(C)(=O)=O.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid?
The InChIKey is QPKLMTIYNBLNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-19-9-4-3-7(11(15)16)5-8(9)13(6-10(12)14)20(2,17)18/h3-5H,6H2,1-2H3,(H2,12,14)(H,15,16).
What are the key properties of 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid?
3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid has a molecular weight of 302.31 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 86679498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).