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748777-76-6 | N-(2-methoxyphenyl)-3-[4-(6-methylheptan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CAS No: 748777-76-6 Catalog No: AG019HHF MDL No:MFCD03653101
Product Description
Catalog Number:
AG019HHF
Chemical Name:
N-(2-methoxyphenyl)-3-[4-(6-methylheptan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CAS Number:
748777-76-6
Molecular Formula:
C23H30N4O3S2
Molecular Weight:
474.6393
MDL Number:
MFCD03653101
IUPAC Name:
N-(2-methoxyphenyl)-3-[4-(6-methylheptan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
InChI:
InChI=1S/C23H30N4O3S2/c1-16(2)9-7-10-17(3)27-22(24-25-23(27)31)18-11-8-12-19(15-18)32(28,29)26-20-13-5-6-14-21(20)30-4/h5-6,8,11-17,26H,7,9-10H2,1-4H3,(H,25,31)
InChI Key:
SQVWTHMJQRKTDD-UHFFFAOYSA-N
SMILES:
COc1ccccc1NS(=O)(=O)c1cccc(c1)c1nnc(n1C(CCCC(C)C)C)S
Properties
Complexity:
766
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
474.176g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
474.638g/mol
Monoisotopic Mass:
474.176g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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