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ZINC00937592 2-(4-methoxyphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,,3-ben

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摘 要:ZINC00937592 2-(4-methoxyphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,,3-benzothiazol-2-yl)acetamide,Canonical SMILES: COC1=CC=C(C=C1)CC(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N4CCCC4,InChI: InChI=1/C20H21N3O4S2/c1-27-15-6-4-14(5-7-15)12-19(24)22-20-21-17-9-8-1
[Synonyms]
ZINC00937592
[Structure]
ZINC00937592 2-(4-methoxyphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,,3-ben

[ Properties Computed from Structure]
Molecular Weight431.52844 [g/mol]
Molecular FormulaC20H21N3O4S2
XLogP2.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count3
Exact Mass431.097348
MonoIsotopic Mass431.097348
Topological Polar Surface Area88.6
Heavy Atom Count29
Formal Charge0
Complexity670
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: 2-(4-methoxyphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,
3-benzothiazol-2-yl)acetamide
Canonical SMILES: COC1=CC=C(C=C1)CC(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N4CCCC4
InChI: InChI=1/C20H21N3O4S2/c1-27-15-6-4-14(5-7-15)12-19(24)22-20-21-17-9-8-16
(13-18(17)28-20)29(25,26)23-10-2-3-11-23/h4-9,13H,2-3,10-12H2,1H3,(H,21,
22,24)/f/h22H

 
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