CAS 4816-81-3 | 2-(4-Methylphenylsulfonamido)propanoic acid | CAS Number 4816-81-3

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4816-81-3 | 2-(4-Methylphenylsulfonamido)propanoic acid

CAS No: 4816-81-3 Catalog No: AG003F53 MDL No:MFCD00230250

Product Description

Catalog Number:

AG003F53

Chemical Name:

2-(4-Methylphenylsulfonamido)propanoic acid

CAS Number:

4816-81-3

Molecular Formula:

C10H13NO4S

Molecular Weight:

243.2795

MDL Number:

MFCD00230250

IUPAC Name:

2-[(4-methylphenyl)sulfonylamino]propanoic acid

InChI:

InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)

InChI Key:

LQXKHFZRJYXXFA-UHFFFAOYSA-N

SMILES:

CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C

Properties

Complexity:

338

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

243.057g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

243.277g/mol

Monoisotopic Mass:

243.057g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
(2S)-Methyl 2-(p-toluenesulfonamido)propanoate.	Acta crystallographica. Section E, Structure reports online 20090601