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ZINC00934098,ASN 04478847, 3-methoxy-N-[(4-methylphenyl)methyl]-N-(pyr

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摘 要:ZINC00934098,ASN 04478847, 3-methoxy-N-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-4-(tetrazol-,1-yl)benzenesulfonamide,Canonical SMILES: CC1=CC=C(C=C1)CN(CC2=CN=CC=C2)S(=O)(=O)C3=CC(=C(C=C3)N4C=NN=N4)OC,InChI: InChI=1/C22H22N6O3S/c1-17-5-7-18(8-
[Synonyms]
ZINC00934098
ASN 04478847

[Structure]
ZINC00934098,ASN 04478847, 3-methoxy-N-[(4-methylphenyl)methyl]-N-(pyr

[ Properties Computed from Structure]
Molecular Weight450.51348 [g/mol]
Molecular FormulaC22H22N6O3S
XLogP2.2
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count8
Exact Mass450.147409
MonoIsotopic Mass450.147409
Topological Polar Surface Area103
Heavy Atom Count32
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-methoxy-N-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-4-(tetrazol-
1-yl)benzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)CN(CC2=CN=CC=C2)S(=O)(=O)C3=CC(=C(C=C3)N4C=NN=N4)OC
InChI: InChI=1/C22H22N6O3S/c1-17-5-7-18(8-6-17)14-27(15-19-4-3-11-23-13-19)32
(29,30)20-9-10-21(22(12-20)31-2)28-16-24-25-26-28/h3-13,16H,14-15H2,
1-2H3

 
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