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114642-67-0 | 2-Butenedioic acid (2E)-, monomethyl ester, 2-[[4-(aminosulfonyl)phenyl]sulfonyl]hydrazide (9CI)
CAS No: 114642-67-0 Catalog No: AG000EWI MDL No:
Product Description
Catalog Number:
AG000EWI
Chemical Name:
2-Butenedioic acid (2E)-, monomethyl ester, 2-[[4-(aminosulfonyl)phenyl]sulfonyl]hydrazide (9CI)
CAS Number:
114642-67-0
Molecular Formula:
C11H13N3O7S2
Molecular Weight:
363.3668
IUPAC Name:
methyl 4-oxo-4-[2-(4-sulfamoylphenyl)sulfonylhydrazinyl]but-2-enoate
InChI:
InChI=1S/C11H13N3O7S2/c1-21-11(16)7-6-10(15)13-14-23(19,20)9-4-2-8(3-5-9)22(12,17)18/h2-7,14H,1H3,(H,13,15)(H2,12,17,18)
InChI Key:
NGPPEDWLJAJCIE-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/C(=O)NNS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.019g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
363.359g/mol
Monoisotopic Mass:
363.019g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.9
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