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93971-12-1 | Isoquinoline, 1,2-dihydro-1-(1-methyl-1H-pyrrol-2-yl)-2-(phenylsulfonyl)-
CAS No: 93971-12-1 Catalog No: AG00H6Q0 MDL No:
Product Description
Catalog Number:
AG00H6Q0
Chemical Name:
Isoquinoline, 1,2-dihydro-1-(1-methyl-1H-pyrrol-2-yl)-2-(phenylsulfonyl)-
CAS Number:
93971-12-1
Molecular Formula:
C20H18N2O2S
Molecular Weight:
350.4341
IUPAC Name:
2-(benzenesulfonyl)-1-(1-methylpyrrol-2-yl)-1H-isoquinoline
InChI:
InChI=1S/C20H18N2O2S/c1-21-14-7-12-19(21)20-18-11-6-5-8-16(18)13-15-22(20)25(23,24)17-9-3-2-4-10-17/h2-15,20H,1H3
InChI Key:
DPHKWZMCDHRLDT-UHFFFAOYSA-N
SMILES:
Cn1cccc1C1c2ccccc2C=CN1S(=O)(=O)c1ccccc1
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.109g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.436g/mol
Monoisotopic Mass:
350.109g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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