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Home > Quinoline > 802902-43-8
802902-43-8 | 1H-1,4-Diazepine, 1-[(1-ethoxy-5-isoquinolinyl)sulfonyl]hexahydro-
CAS No: 802902-43-8 Catalog No: AG005BRN MDL No:
Product Description
Catalog Number:
AG005BRN
Chemical Name:
1H-1,4-Diazepine, 1-[(1-ethoxy-5-isoquinolinyl)sulfonyl]hexahydro-
CAS Number:
802902-43-8
Molecular Formula:
C16H21N3O3S
Molecular Weight:
335.4212
IUPAC Name:
5-(1,4-diazepan-1-ylsulfonyl)-1-ethoxyisoquinoline
InChI:
InChI=1S/C16H21N3O3S/c1-2-22-16-14-5-3-6-15(13(14)7-9-18-16)23(20,21)19-11-4-8-17-10-12-19/h3,5-7,9,17H,2,4,8,10-12H2,1H3
InChI Key:
XUGPXFZBNKQSCT-UHFFFAOYSA-N
SMILES:
CCOc1nccc2c1cccc2S(=O)(=O)N1CCNCCC1
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.13g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
335.422g/mol
Monoisotopic Mass:
335.13g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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