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Oprea1_025053,Oprea1_146416,ZINC00881249,BAS 02813064, N-(4-carbamoylp

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摘 要:Oprea1_025053,Oprea1_146416,ZINC00881249,BAS 02813064, N-(4-carbamoylphenyl)-2-(phenylmethyl-phenylsulfonylamino)benzamide,Canonical SMILES: C1=CC=C(C=C1)CN(C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N)S(=O)(=O)C4=CC=CC=,C4,InChI: InChI=1/C27H23N3O4S/c28-26(
[Synonyms]
Oprea1_025053
Oprea1_146416
ZINC00881249
BAS 02813064

[Structure]
Oprea1_025053,Oprea1_146416,ZINC00881249,BAS 02813064, N-(4-carbamoylp

[ Properties Computed from Structure]
Molecular Weight485.55422 [g/mol]
Molecular FormulaC27H23N3O4S
XLogP4.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count7
Exact Mass485.140927
MonoIsotopic Mass485.140927
Topological Polar Surface Area110
Heavy Atom Count35
Formal Charge0
Complexity807
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: N-(4-carbamoylphenyl)-2-(phenylmethyl-phenylsulfonylamino)benzamide
Canonical SMILES: C1=CC=C(C=C1)CN(C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N)S(=O)(=O)C4=CC=CC=
C4
InChI: InChI=1/C27H23N3O4S/c28-26(31)21-15-17-22(18-16-21)29-27(32)24-13-7-8-
14-25(24)30(19-20-9-3-1-4-10-20)35(33,34)23-11-5-2-6-12-23/h1-18H,19H2,
(H2,28,31)(H,29,32)/f/h29H,28H2

 
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