methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H31NO6S — CID 92705038

About methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92705038) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 92705038
• Molecular Formula: C24H31NO6S
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.19
• IUPAC Name: methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(C)c(C)c1)CC2
• InChI: InChI=1S/C24H31NO6S/c1-6-30-22-13-18-10-11-25(32(27,28)19-9-8-16(3)17(4)12-19)21(15-24(26)29-5)20(18)14-23(22)31-7-2/h8-9,12-14,21H,6-7,10-11,15H2,1-5H3/t21-/m0/s1
• InChIKey: WJOQKWMZJIDNDP-NRFANRHFSA-N
• XLogP: 3.95
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92705038) is methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(C)c(C)c1)CC2.

What is the InChIKey of methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is WJOQKWMZJIDNDP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-6-30-22-13-18-10-11-25(32(27,28)19-9-8-16(3)17(4)12-19)21(15-24(26)29-5)20(18)14-23(22)31-7-2/h8-9,12-14,21H,6-7,10-11,15H2,1-5H3/t21-/m0/s1.

What are the key properties of methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 461.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92705038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).