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121512-58-1 | 2-Quinoxalineacetonitrile, 3-chloro-α-(phenylsulfonyl)-
CAS No: 121512-58-1 Catalog No: AG00154H MDL No:MFCD04621651
Product Description
Catalog Number:
AG00154H
Chemical Name:
2-Quinoxalineacetonitrile, 3-chloro-α-(phenylsulfonyl)-
CAS Number:
121512-58-1
Molecular Formula:
C16H10ClN3O2S
Molecular Weight:
343.7875
MDL Number:
MFCD04621651
IUPAC Name:
2-(benzenesulfonyl)-2-(3-chloroquinoxalin-2-yl)acetonitrile
InChI:
InChI=1S/C16H10ClN3O2S/c17-16-15(19-12-8-4-5-9-13(12)20-16)14(10-18)23(21,22)11-6-2-1-3-7-11/h1-9,14H
InChI Key:
XDUDZMHWULSAEP-UHFFFAOYSA-N
SMILES:
N#CC(S(=O)(=O)c1ccccc1)c1nc2ccccc2nc1Cl
NSC Number:
653848
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.018g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
343.785g/mol
Monoisotopic Mass:
343.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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