3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide

C26H36Cl2N2O3S — CID 70876801

About 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide (PubChem CID 70876801) has the molecular formula C26H36Cl2N2O3S and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide
• PubChem CID: 70876801
• Molecular Formula: C26H36Cl2N2O3S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide
• SMILES: CC(C)CCOC(C)(C)CCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C26H36Cl2N2O3S/c1-18(2)9-12-33-26(3,4)10-11-29-34(31,32)21-8-6-7-19(13-21)23-16-30(5)17-24-22(23)14-20(27)15-25(24)28/h6-8,13-15,18,23,29H,9-12,16-17H2,1-5H3
• InChIKey: KUZBQOIPFUHDJQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide?

The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide (CID 70876801) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide.

What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide?

The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide is CC(C)CCOC(C)(C)CCNS(=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-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide?

The InChIKey is KUZBQOIPFUHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N2O3S/c1-18(2)9-12-33-26(3,4)10-11-29-34(31,32)21-8-6-7-19(13-21)23-16-30(5)17-24-22(23)14-20(27)15-25(24)28/h6-8,13-15,18,23,29H,9-12,16-17H2,1-5H3.

What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide?

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide has a molecular weight of 527.56 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-[3-methyl-3-(3-methylbutoxy)butyl]benzenesulfonamide is sourced from PubChem (CID 70876801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).