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Home > Quinoline > 936233-03-3
936233-03-3 | (S)-5-(3-Benzyl-piperazine-1-sulfonyl)-isoquinoline dihydrochloride
CAS No: 936233-03-3 Catalog No: AG00GUZA MDL No:MFCD09834596
Product Description
Catalog Number:
AG00GUZA
Chemical Name:
(S)-5-(3-Benzyl-piperazine-1-sulfonyl)-isoquinoline dihydrochloride
CAS Number:
936233-03-3
Molecular Formula:
C20H21N3O2S
Molecular Weight:
367.4646
MDL Number:
MFCD09834596
IUPAC Name:
5-[(3S)-3-benzylpiperazin-1-yl]sulfonylisoquinoline
InChI:
InChI=1S/C20H21N3O2S/c24-26(25,20-8-4-7-17-14-21-10-9-19(17)20)23-12-11-22-18(15-23)13-16-5-2-1-3-6-16/h1-10,14,18,22H,11-13,15H2/t18-/m0/s1
InChI Key:
NWPLYJKTTNORCR-SFHVURJKSA-N
SMILES:
O=S(=O)(c1cccc2c1ccnc2)N1CCN[C@H](C1)Cc1ccccc1
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
367.135g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
367.467g/mol
Monoisotopic Mass:
367.135g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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