3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea

C56H79Cl4N5O10S2 — CID 158612817

About 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea (PubChem CID 158612817) has the molecular formula C56H79Cl4N5O10S2 and a molecular weight of 1188.22 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea.

Molecular Properties

• Compound Name: 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea
• PubChem CID: 158612817
• Molecular Formula: C56H79Cl4N5O10S2
• Molecular Weight: 1188.22 g/mol
• Exact Mass: 1185.40
• IUPAC Name: 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea
• SMILES: CCC(=O)CCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.CCCCCNC(=O)NCCOCCOC.CCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C26H34Cl2N2O5S.C19H21Cl2NO2S.C11H24N2O3/c1-3-21(31)7-5-10-34-12-13-35-11-9-29-36(32,33)22-8-4-6-19(14-22)24-17-30(2)18-25-23(24)15-20(27)16-26(25)28;1-3-7-25(23,24)15-6-4-5-13(8-15)17-11-22(2)12-18-16(17)9-14(20)10-19(18)21;1-3-4-5-6-12-11(14)13-7-8-16-10-9-15-2/h4,6,8,14-16,24,29H,3,5,7,9-13,17-18H2,1-2H3;4-6,8-10,17H,3,7,11-12H2,1-2H3;3-10H2,1-2H3,(H2,12,13,14)
• InChIKey: HXATVJOZCCQQPI-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 181.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.22
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea?

The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea (CID 158612817) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea.

What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea?

The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea is CCC(=O)CCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.CCCCCNC(=O)NCCOCCOC.CCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea?

The InChIKey is HXATVJOZCCQQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O5S.C19H21Cl2NO2S.C11H24N2O3/c1-3-21(31)7-5-10-34-12-13-35-11-9-29-36(32,33)22-8-4-6-19(14-22)24-17-30(2)18-25-23(24)15-20(27)16-26(25)28;1-3-7-25(23,24)15-6-4-5-13(8-15)17-11-22(2)12-18-16(17)9-14(20)10-19(18)21;1-3-4-5-6-12-11(14)13-7-8-16-10-9-15-2/h4,6,8,14-16,24,29H,3,5,7,9-13,17-18H2,1-2H3;4-6,8-10,17H,3,7,11-12H2,1-2H3;3-10H2,1-2H3,(H2,12,13,14).

What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea?

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea has a molecular weight of 1188.22 g/mol, XLogP of 10.53, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(4-oxohexoxy)ethoxy]ethyl]benzenesulfonamide;6,8-dichloro-2-methyl-4-(3-propylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline;1-[2-(2-methoxyethoxy)ethyl]-3-pentylurea is sourced from PubChem (CID 158612817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).