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ZINC00921101 1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonyl

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摘 要:ZINC00921101 1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylazepane,Canonical SMILES: CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3,Isomeric SMILES: C[C@H]1CCCCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3,InChI: InChI=1/C18H28N2O4S2/c1-16
[Synonyms]
ZINC00921101
[Structure]
ZINC00921101 1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonyl

[ Properties Computed from Structure]
Molecular Weight400.55592 [g/mol]
Molecular FormulaC18H28N2O4S2
XLogP2.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass400.149049
MonoIsotopic Mass400.149049
Topological Polar Surface Area74.8
Heavy Atom Count26
Formal Charge0
Complexity650
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: 1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylazepane
Canonical SMILES: CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3
Isomeric SMILES: C[C@H]1CCCCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3
InChI: InChI=1/C18H28N2O4S2/c1-16-8-4-7-15-20(16)26(23,
24)18-11-9-17(10-12-18)25(21,22)19-13-5-2-3-6-14-19/h9-12,16H,2-8,
13-15H2,1H3/t16-/m0/s1

 
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