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(4,,6-dimethylpyrimidin-2-yl)-[4-[(4-piperidin-1-ylsulfonylbenzoyl)am

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摘 要: (4,,6-dimethylpyrimidin-2-yl)-[4-[(4-piperidin-1-ylsulfonylbenzoyl)amino],phenyl]sulfonylazanide,Canonical SMILES: CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)S(=O)(=O),N4CCCCC4)C,InChI: InChI=1/C24H27N5O5S2/c1-17-16-18(2)26-24(25-17
[Synonyms]

[Structure]
 (4,,6-dimethylpyrimidin-2-yl)-[4-[(4-piperidin-1-ylsulfonylbenzoyl)am

[ Properties Computed from Structure]
Molecular Weight528.62374 [g/mol]
Molecular FormulaC24H26N5O5S2-
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Tautomer Count2
Exact Mass528.137535
MonoIsotopic Mass528.137535
Topological Polar Surface Area127
Heavy Atom Count36
Formal Charge-1
Complexity932
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4,
6-dimethylpyrimidin-2-yl)-[4-[(4-piperidin-1-ylsulfonylbenzoyl)amino]
phenyl]sulfonylazanide
Canonical SMILES: CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)
N4CCCCC4)C
InChI: InChI=1/C24H27N5O5S2/c1-17-16-18(2)26-24(25-17)28-35(31,
32)21-12-8-20(9-13-21)27-23(30)19-6-10-22(11-7-19)36(33,
34)29-14-4-3-5-15-29/h6-13,16H,3-5,14-15H2,1-2H3,(H2,25,26,27,28,
30)/p-1/fC24H26N5O5S2/h27H/q-1

 
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