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ZINC00933707 N-[(1R,,2R)-2-methylcyclohexyl]-4-[(3R)-3-methylpiperidin

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摘 要:ZINC00933707 N-[(1R,,2R)-2-methylcyclohexyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-,(phenylmethyl)benzenesulfonamide,Canonical SMILES: CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C4CCCCC4C,Isomeric SMILES: C[C@@H]1CCCN(C1)S(=O)(=O)C2
[Synonyms]
ZINC00933707
[Structure]
ZINC00933707 N-[(1R,,2R)-2-methylcyclohexyl]-4-[(3R)-3-methylpiperidin

[ Properties Computed from Structure]
Molecular Weight504.70504 [g/mol]
Molecular FormulaC26H36N2O4S2
XLogP5.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass504.211649
MonoIsotopic Mass504.211649
Topological Polar Surface Area74.8
Heavy Atom Count34
Formal Charge0
Complexity850
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: N-[(1R,
2R)-2-methylcyclohexyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-
(phenylmethyl)benzenesulfonamide
Canonical SMILES: CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C4CCCCC4C
Isomeric SMILES: C[C@@H]1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)[C@@H]
4CCCC[C@H]4C
InChI: InChI=1/C26H36N2O4S2/c1-21-9-8-18-27(19-21)33(29,
30)24-14-16-25(17-15-24)34(31,
32)28(20-23-11-4-3-5-12-23)26-13-7-6-10-22(26)2/h3-5,11-12,14-17,21-22,
26H,6-10,13,18-20H2,1-2H3/t21-,22-,26-/m1/s1

 
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