3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide

C26H28N2O5S — CID 24685642

IUPAC3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c1
InChIInChI=1S/C26H28N2O5S/c1-4-27-34(30,31)21-12-8-11-20(15-21)26(29)28-14-13-19-16-23(32-2)24(33-3)17-22(19)25(28)18-9-6-5-7-10-18/h5-12,15-17,25,27H,4,13-14H2,1-3H3
InChIKeyIPSFBOFWZMIXKR-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.79
Rot. Bonds7

About 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide

3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide (PubChem CID 24685642) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide
PubChem CID24685642
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c1
InChIInChI=1S/C26H28N2O5S/c1-4-27-34(30,31)21-12-8-11-20(15-21)26(29)28-14-13-19-16-23(32-2)24(33-3)17-22(19)25(28)18-9-6-5-7-10-18/h5-12,15-17,25,27H,4,13-14H2,1-3H3
InChIKeyIPSFBOFWZMIXKR-UHFFFAOYSA-N
XLogP3.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 1306322
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide (CID 24685642) is 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c1.
What is the InChIKey of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide?
The InChIKey is IPSFBOFWZMIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-4-27-34(30,31)21-12-8-11-20(15-21)26(29)28-14-13-19-16-23(32-2)24(33-3)17-22(19)25(28)18-9-6-5-7-10-18/h5-12,15-17,25,27H,4,13-14H2,1-3H3.
What are the key properties of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide?
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 24685642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).