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155558-32-0 | 1(2H)-Isoquinolinone, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-, hydrochloride (1:1)
CAS No: 155558-32-0 Catalog No: AG001O01 MDL No:MFCD06411567
Product Description
Catalog Number:
AG001O01
Chemical Name:
1(2H)-Isoquinolinone, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-, hydrochloride (1:1)
CAS Number:
155558-32-0
Molecular Formula:
C14H18ClN3O3S
Molecular Weight:
343.8290
MDL Number:
MFCD06411567
IUPAC Name:
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride
InChI:
InChI=1S/C14H17N3O3S.ClH/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H
InChI Key:
XWWFOUVDVJGNNG-UHFFFAOYSA-N
SMILES:
O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCNCCC1.Cl
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.076g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
343.826g/mol
Monoisotopic Mass:
343.076g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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