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ZINC00628689 2-[[2-[(4-ethoxyphenyl)-methylsulfonylamino]acetyl]amino]

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摘 要:ZINC00628689 2-[[2-[(4-ethoxyphenyl)-methylsulfonylamino]acetyl]amino]-N-[(1S)-1-,phenylethyl]benzamide,Canonical SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NC2=CC=CC=C2C(=O)NC(C)C3=CC=CC=C3)S(=O)(=O)C,Isomeric SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NC2=CC=CC=C2C(=O)N
[Synonyms]
ZINC00628689
[Structure]
ZINC00628689 2-[[2-[(4-ethoxyphenyl)-methylsulfonylamino]acetyl]amino]

[ Properties Computed from Structure]
Molecular Weight495.59056 [g/mol]
Molecular FormulaC26H29N3O5S
XLogP5
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count10
Tautomer Count5
Exact Mass495.182792
MonoIsotopic Mass495.182792
Topological Polar Surface Area105
Heavy Atom Count35
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[2-[(4-ethoxyphenyl)-methylsulfonylamino]acetyl]amino]-N-[(1S)-1-
phenylethyl]benzamide
Canonical SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NC2=CC=CC=C2C(=O)NC(C)C3=CC=CC=C3)S(=O)(=O)C
Isomeric SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NC2=CC=CC=C2C(=O)N[C@@H](C)C3=CC=CC=C3)S(=O)(=O)
C
InChI: InChI=1/C26H29N3O5S/c1-4-34-22-16-14-21(15-17-22)29(35(3,
32)33)18-25(30)28-24-13-9-8-12-23(24)26(31)27-19(2)20-10-6-5-7-11-20/h5-
17,19H,4,18H2,1-3H3,(H,27,31)(H,28,30)/t19-/m0/s1/f/h27-28H

 
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