2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile

C21H24N2O5S — CID 6735435

IUPAC2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)N(S(=O)(=O)c1cc(C)ccc1OC)CC2
InChIInChI=1S/C21H24N2O5S/c1-14-5-6-18(26-2)21(11-14)29(24,25)23-10-8-15-12-19(27-3)20(28-4)13-16(15)17(23)7-9-22/h5-6,11-13,17H,7-8,10H2,1-4H3
InChIKeySULCSQQAUOJDBX-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.22
Rot. Bonds6

About 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile

2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile (PubChem CID 6735435) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
PubChem CID6735435
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)N(S(=O)(=O)c1cc(C)ccc1OC)CC2
InChIInChI=1S/C21H24N2O5S/c1-14-5-6-18(26-2)21(11-14)29(24,25)23-10-8-15-12-19(27-3)20(28-4)13-16(15)17(23)7-9-22/h5-6,11-13,17H,7-8,10H2,1-4H3
InChIKeySULCSQQAUOJDBX-UHFFFAOYSA-N
XLogP3.22
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile with MolForge

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Related Compounds

methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
3-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine
CID 122331622
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276464
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797008

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile (CID 6735435) is 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile is COc1cc2c(cc1OC)C(CC#N)N(S(=O)(=O)c1cc(C)ccc1OC)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
The InChIKey is SULCSQQAUOJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-5-6-18(26-2)21(11-14)29(24,25)23-10-8-15-12-19(27-3)20(28-4)13-16(15)17(23)7-9-22/h5-6,11-13,17H,7-8,10H2,1-4H3.
What are the key properties of 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile?
2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile has a molecular weight of 416.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 6735435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).