2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone

C32H34Cl2N4O3S — CID 70687620

About 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone

2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone (PubChem CID 70687620) has the molecular formula C32H34Cl2N4O3S and a molecular weight of 625.62 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone
• PubChem CID: 70687620
• Molecular Formula: C32H34Cl2N4O3S
• Molecular Weight: 625.62 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone
• SMILES: O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccc(C3=NCCN3)cc2)CC1
• InChI: InChI=1S/C32H34Cl2N4O3S/c33-28-10-9-26(20-29(28)34)42(40,41)38-18-13-24-3-1-2-4-27(24)30(38)21-31(39)37-16-11-23(12-17-37)19-22-5-7-25(8-6-22)32-35-14-15-36-32/h1-10,20,23,30H,11-19,21H2,(H,35,36)
• InChIKey: LJVFUNKIIQVDNX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone (CID 70687620) is 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone is O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccc(C3=NCCN3)cc2)CC1.

What is the InChIKey of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?

The InChIKey is LJVFUNKIIQVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N4O3S/c33-28-10-9-26(20-29(28)34)42(40,41)38-18-13-24-3-1-2-4-27(24)30(38)21-31(39)37-16-11-23(12-17-37)19-22-5-7-25(8-6-22)32-35-14-15-36-32/h1-10,20,23,30H,11-19,21H2,(H,35,36).

What are the key properties of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone?

2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone has a molecular weight of 625.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70687620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).