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ZINC00921120 4-(azepan-1-ylsulfonyl)-N-[(1R,2R)-2-methylcyclohexyl]ben

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摘 要:ZINC00921120 4-(azepan-1-ylsulfonyl)-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide,Canonical SMILES: CC1CCCCC1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3,Isomeric SMILES: C[C@@H]1CCCC[C@H]1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3,InChI: InChI=1/C19
[Synonyms]
ZINC00921120
[Structure]
ZINC00921120 4-(azepan-1-ylsulfonyl)-N-[(1R,2R)-2-methylcyclohexyl]ben

[ Properties Computed from Structure]
Molecular Weight414.5825 [g/mol]
Molecular FormulaC19H30N2O4S2
XLogP3.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass414.164699
MonoIsotopic Mass414.164699
Topological Polar Surface Area83.6
Heavy Atom Count27
Formal Charge0
Complexity666
Isotope Atom Count0
Defined Atom StereoCenter Count2
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-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
Canonical SMILES: CC1CCCCC1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3
Isomeric SMILES: C[C@@H]1CCCC[C@H]1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3
InChI: InChI=1/C19H30N2O4S2/c1-16-8-4-5-9-19(16)20-26(22,
23)17-10-12-18(13-11-17)27(24,25)21-14-6-2-3-7-15-21/h10-13,16,19-20H,
2-9,14-15H2,1H3/t16-,19-/m1/s1

 
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