methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate

C26H23BrCl2N2O5S — CID 166353943

About methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate

methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate (PubChem CID 166353943) has the molecular formula C26H23BrCl2N2O5S and a molecular weight of 626.36 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate
• PubChem CID: 166353943
• Molecular Formula: C26H23BrCl2N2O5S
• Molecular Weight: 626.36 g/mol
• Exact Mass: 623.99
• IUPAC Name: methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate
• SMILES: COC(=O)C(Cc1ccccc1Br)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H23BrCl2N2O5S/c1-36-26(33)22(13-17-8-4-5-10-19(17)27)30-25(32)23-14-16-7-2-3-9-18(16)15-31(23)37(34,35)24-20(28)11-6-12-21(24)29/h2-12,22-23H,13-15H2,1H3,(H,30,32)
• InChIKey: GJBYSBLJWBEFFN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.36
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate (CID 166353943) is methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate is COC(=O)C(Cc1ccccc1Br)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

The InChIKey is GJBYSBLJWBEFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrCl2N2O5S/c1-36-26(33)22(13-17-8-4-5-10-19(17)27)30-25(32)23-14-16-7-2-3-9-18(16)15-31(23)37(34,35)24-20(28)11-6-12-21(24)29/h2-12,22-23H,13-15H2,1H3,(H,30,32).

What are the key properties of methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 626.36 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 166353943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).