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87925-15-3 | 1-Piperazinesulfonicacid, 4-[2-(5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl]-
CAS No: 87925-15-3 Catalog No: AG004DNV MDL No:
Product Description
Catalog Number:
AG004DNV
Chemical Name:
1-Piperazinesulfonicacid, 4-[2-(5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl]-
CAS Number:
87925-15-3
Molecular Formula:
C13H14ClN3O5S2
Molecular Weight:
391.8504
IUPAC Name:
4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-sulfonic acid
InChI:
InChI=1S/C13H14ClN3O5S2/c14-9-1-2-11-10(7-9)17(13(19)23-11)8-12(18)15-3-5-16(6-4-15)24(20,21)22/h1-2,7H,3-6,8H2,(H,20,21,22)
InChI Key:
CGFIUCJGAQTEBI-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)n(CC(=O)N1CCN(CC1)S(=O)(=O)O)c(=O)s2
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.006g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
391.841g/mol
Monoisotopic Mass:
391.006g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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