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4-chloro-N-[(1R,2S)-2-piperazin-1-ylcyclohexyl]benzenesulfonamide,Can

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摘 要: 4-chloro-N-[(1R,2S)-2-piperazin-1-ylcyclohexyl]benzenesulfonamide,Canonical SMILES: C1CCC(C(C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCNCC3,Isomeric SMILES: C1CC[C@@H]([C@@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCNCC3,InChI: InChI=1/C16H24ClN3O2S/c17-13-5-7-14(8-6
[Synonyms]

[Structure]
 4-chloro-N-[(1R,2S)-2-piperazin-1-ylcyclohexyl]benzenesulfonamide,Can

[ Properties Computed from Structure]
Molecular Weight357.89866 [g/mol]
Molecular FormulaC16H24ClN3O2S
XLogP2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass357.127775
MonoIsotopic Mass357.127775
Topological Polar Surface Area61.4
Heavy Atom Count23
Formal Charge0
Complexity468
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-chloro-N-[(1R,2S)-2-piperazin-1-ylcyclohexyl]benzenesulfonamide
Canonical SMILES: C1CCC(C(C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCNCC3
Isomeric SMILES: C1CC[C@@H]([C@@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCNCC3
InChI: InChI=1/C16H24ClN3O2S/c17-13-5-7-14(8-6-13)23(21,
22)19-15-3-1-2-4-16(15)20-11-9-18-10-12-20/h5-8,15-16,18-19H,1-4,
9-12H2/t15-,16+/m1/s1

 
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