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ZINC00931240 4-(azepan-1-ylsulfonyl)-N-[(1S,4R,,6S)-6-bicyclo[2.2.1]he

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摘 要:ZINC00931240 4-(azepan-1-ylsulfonyl)-N-[(1S,4R,,6S)-6-bicyclo[2.2.1]heptanyl]benzenesulfonamide,Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NC3CC4CCC3C4,Isomeric SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N[C@H]3C[C@@H]4CC[C@H]
[Synonyms]
ZINC00931240
[Structure]
ZINC00931240 4-(azepan-1-ylsulfonyl)-N-[(1S,4R,,6S)-6-bicyclo[2.2.1]he

[ Properties Computed from Structure]
Molecular Weight412.56662 [g/mol]
Molecular FormulaC19H28N2O4S2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass412.149049
MonoIsotopic Mass412.149049
Topological Polar Surface Area83.6
Heavy Atom Count27
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom StereoCenter Count3
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-[(1S,4R,
6S)-6-bicyclo[2.2.1]heptanyl]benzenesulfonamide
Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NC3CC4CCC3C4
Isomeric SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N[C@H]3C[C@@H]4CC[C@H]3C4
InChI: InChI=1/C19H28N2O4S2/c22-26(23,
20-19-14-15-5-6-16(19)13-15)17-7-9-18(10-8-17)27(24,
25)21-11-3-1-2-4-12-21/h7-10,15-16,19-20H,1-6,11-14H2/t15-,16+,19+/m1/s1

 
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