N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide

C33H32ClN3O7S2 — CID 58626266

About N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide

N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide (PubChem CID 58626266) has the molecular formula C33H32ClN3O7S2 and a molecular weight of 682.22 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide
• PubChem CID: 58626266
• Molecular Formula: C33H32ClN3O7S2
• Molecular Weight: 682.22 g/mol
• Exact Mass: 681.14
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide
• SMILES: O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)NCCc3ccc(Cl)cc3)cc2C1
• InChI: InChI=1S/C33H32ClN3O7S2/c34-26-8-5-21(6-9-26)11-14-35-45(42)27-10-7-23-12-15-36(19-25(23)17-27)33(41)28-18-29(31(39)32(40)30(28)38)46(43,44)37-16-13-22-3-1-2-4-24(22)20-37/h1-10,17-18,35,38-40H,11-16,19-20H2
• InChIKey: HYWSXYYTRJGRAW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 147.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.22
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide (CID 58626266) is N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide is O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)NCCc3ccc(Cl)cc3)cc2C1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?

The InChIKey is HYWSXYYTRJGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O7S2/c34-26-8-5-21(6-9-26)11-14-35-45(42)27-10-7-23-12-15-36(19-25(23)17-27)33(41)28-18-29(31(39)32(40)30(28)38)46(43,44)37-16-13-22-3-1-2-4-24(22)20-37/h1-10,17-18,35,38-40H,11-16,19-20H2.

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide?

N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide has a molecular weight of 682.22 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide is sourced from PubChem (CID 58626266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).