Home Carboxys 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid

2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid

CAS No.:
871217-38-8
Catalog Number:
AG00IED4
Molecular Formula:
C14H16N2O4S
Molecular Weight:
308.3528
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Product Description
Catalog Number:
AG00IED4
Chemical Name:
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CAS Number:
871217-38-8
Molecular Formula:
C14H16N2O4S
Molecular Weight:
308.3528
MDL Number:
MFCD07348556
IUPAC Name:
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
InChI:
InChI=1S/C14H16N2O4S/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(6-4-11)21(15,19)20/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,19,20)
InChI Key:
IQLLNIKUNMMXRV-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(n(c1C)Cc1ccc(cc1)S(=O)(=O)N)C
Properties
Complexity:
480  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.083g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
308.352g/mol
Monoisotopic Mass:
308.083g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties