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

C20H22BrNO6S — CID 26942448

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

methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 26942448) has the molecular formula C20H22BrNO6S and a molecular weight of 484.37 g/mol. Its IUPAC name is methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 26942448
• Molecular Formula: C20H22BrNO6S
• Molecular Weight: 484.37 g/mol
• Exact Mass: 483.04
• IUPAC Name: methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C20H22BrNO6S/c1-26-17-10-13-8-9-22(29(24,25)19-7-5-4-6-15(19)21)16(12-20(23)28-3)14(13)11-18(17)27-2/h4-7,10-11,16H,8-9,12H2,1-3H3/t16-/m0/s1
• InChIKey: VVEYOQGHINGIIP-INIZCTEOSA-N
• XLogP: 3.32
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.37
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 26942448) is methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccccc1Br.

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

The InChIKey is VVEYOQGHINGIIP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22BrNO6S/c1-26-17-10-13-8-9-22(29(24,25)19-7-5-4-6-15(19)21)16(12-20(23)28-3)14(13)11-18(17)27-2/h4-7,10-11,16H,8-9,12H2,1-3H3/t16-/m0/s1.

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

methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 484.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 26942448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).