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438021-60-4 | N,N-DIETHYL-3-(5-MERCAPTO-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-BENZENESULFONAMIDE
CAS No: 438021-60-4 Catalog No: AG00DBC4 MDL No:MFCD02712873
Product Description
Catalog Number:
AG00DBC4
Chemical Name:
N,N-DIETHYL-3-(5-MERCAPTO-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-BENZENESULFONAMIDE
CAS Number:
438021-60-4
Molecular Formula:
C18H20N4O2S2
Molecular Weight:
388.5070
MDL Number:
MFCD02712873
IUPAC Name:
N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
InChI:
InChI=1S/C18H20N4O2S2/c1-3-21(4-2)26(23,24)16-12-8-9-14(13-16)17-19-20-18(25)22(17)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3,(H,20,25)
InChI Key:
WPDFLIJDHVEPLA-UHFFFAOYSA-N
SMILES:
CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1ccccc1)S)CC
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.103g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.504g/mol
Monoisotopic Mass:
388.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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