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ZINC00933732,ASN 04468929, 4-(azepan-1-ylsulfonyl)-N-[(4-methoxyphenyl

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摘 要:ZINC00933732,ASN 04468929, 4-(azepan-1-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-,ylmethyl)benzenesulfonamide,Canonical SMILES: COC1=CC=C(C=C1)CN(CC2=CC=CC=N2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4,InChI: InChI=1/C26H31N3O5S2/c1-34-24-11
[Synonyms]
ZINC00933732
ASN 04468929

[Structure]
ZINC00933732,ASN 04468929, 4-(azepan-1-ylsulfonyl)-N-[(4-methoxyphenyl

[ Properties Computed from Structure]
Molecular Weight529.67144 [g/mol]
Molecular FormulaC26H31N3O5S2
XLogP3.6
H-Bond Donor0
H-Bond Acceptor8
Rotatable Bond Count9
Exact Mass529.170513
MonoIsotopic Mass529.170513
Topological Polar Surface Area96.9
Heavy Atom Count36
Formal Charge0
Complexity862
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: 4-(azepan-1-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-
ylmethyl)benzenesulfonamide
Canonical SMILES: COC1=CC=C(C=C1)CN(CC2=CC=CC=N2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4
InChI: InChI=1/C26H31N3O5S2/c1-34-24-11-9-22(10-12-24)20-29(21-23-8-4-5-17-27-
23)36(32,33)26-15-13-25(14-16-26)35(30,31)28-18-6-2-3-7-19-28/h4-5,
8-17H,2-3,6-7,18-21H2,1H3

 
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