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173908-14-0 | 1H-Pyrrole-2-carboxylic acid, 1-[(4,5-dichloro-2-nitrophenyl)sulfonyl]-, ethyl ester
CAS No: 173908-14-0 Catalog No: AG001ZAJ MDL No:
Product Description
Catalog Number:
AG001ZAJ
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 1-[(4,5-dichloro-2-nitrophenyl)sulfonyl]-, ethyl ester
CAS Number:
173908-14-0
Molecular Formula:
C13H10Cl2N2O6S
Molecular Weight:
393.1993
IUPAC Name:
ethyl 1-(4,5-dichloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
InChI:
InChI=1S/C13H10Cl2N2O6S/c1-2-23-13(18)10-4-3-5-16(10)24(21,22)12-7-9(15)8(14)6-11(12)17(19)20/h3-7H,2H2,1H3
InChI Key:
ATXFAQDJODCEAZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)c(cc1[N+](=O)[O-])Cl
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.964g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.191g/mol
Monoisotopic Mass:
391.964g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| 2-Sulfonyl-4-chloroanilino moiety: a potent pharmacophore for the anti-human immunodeficiency virus type 1 activity of pyrrolyl aryl sulfones. | Journal of medicinal chemistry 19960119 |
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