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380436-83-9 | 3-[4-(3-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CAS No: 380436-83-9 Catalog No: AG019HFT MDL No:MFCD03476319
Product Description
Catalog Number:
AG019HFT
Chemical Name:
3-[4-(3-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CAS Number:
380436-83-9
Molecular Formula:
C17H18N4O3S2
Molecular Weight:
390.4798
MDL Number:
MFCD03476319
IUPAC Name:
3-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
InChI:
InChI=1S/C17H18N4O3S2/c1-20(2)26(22,23)15-9-4-6-12(10-15)16-18-19-17(25)21(16)13-7-5-8-14(11-13)24-3/h4-11H,1-3H3,(H,19,25)
InChI Key:
WWBQTFCERBXKGU-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.082g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.476g/mol
Monoisotopic Mass:
390.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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