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

C25H33NO6S — CID 92716011

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

methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92716011) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 92716011
• Molecular Formula: C25H33NO6S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.20
• IUPAC Name: methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(C(C)C)cc1)CC2
• InChI: InChI=1S/C25H33NO6S/c1-6-31-23-14-19-12-13-26(33(28,29)20-10-8-18(9-11-20)17(3)4)22(16-25(27)30-5)21(19)15-24(23)32-7-2/h8-11,14-15,17,22H,6-7,12-13,16H2,1-5H3/t22-/m0/s1
• InChIKey: FWLHXXLBQYGGFD-QFIPXVFZSA-N
• XLogP: 4.46
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92716011) is methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(C(C)C)cc1)CC2.

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

The InChIKey is FWLHXXLBQYGGFD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-6-31-23-14-19-12-13-26(33(28,29)20-10-8-18(9-11-20)17(3)4)22(16-25(27)30-5)21(19)15-24(23)32-7-2/h8-11,14-15,17,22H,6-7,12-13,16H2,1-5H3/t22-/m0/s1.

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

methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 475.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92716011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).