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ZINC03225442,T0507-7101, 3-(2-chloroethyl)-1-[[3-[(2-methoxyphenyl)sul

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摘 要:ZINC03225442,T0507-7101, 3-(2-chloroethyl)-1-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]urea,Canonical SMILES: COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=C2)C(=O)NNC(=O)NCCCl,InChI: InChI=1/C17H19ClN4O5S/c1-27-15-8-3-2-7-14(15)22-28(25,,26)13-6-4-5-12(11-13
[Synonyms]
ZINC03225442
T0507-7101

[Structure]
ZINC03225442,T0507-7101, 3-(2-chloroethyl)-1-[[3-[(2-methoxyphenyl)sul

[ Properties Computed from Structure]
Molecular Weight426.87456 [g/mol]
Molecular FormulaC17H19ClN4O5S
XLogP2.3
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count6
Exact Mass426.076468
MonoIsotopic Mass426.076468
Topological Polar Surface Area126
Heavy Atom Count28
Formal Charge0
Complexity628
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: 3-(2-chloroethyl)-1-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
Canonical SMILES: COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=C2)C(=O)NNC(=O)NCCCl
InChI: InChI=1/C17H19ClN4O5S/c1-27-15-8-3-2-7-14(15)22-28(25,
26)13-6-4-5-12(11-13)16(23)20-21-17(24)19-10-9-18/h2-8,11,22H,9-10H2,
1H3,(H,20,23)(H2,19,21,24)/f/h19-21H

 
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