N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide

C20H25Cl2N3O2S — CID 135244941

About N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide

N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide (PubChem CID 135244941) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide
• PubChem CID: 135244941
• Molecular Formula: C20H25Cl2N3O2S
• Molecular Weight: 442.41 g/mol
• Exact Mass: 441.10
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)NCCOCCN)c2)C1
• InChI: InChI=1S/C20H25Cl2N3O2S/c1-25-12-18(17-10-15(21)11-20(22)19(17)13-25)14-3-2-4-16(9-14)28(26)24-6-8-27-7-5-23/h2-4,9-11,18,24H,5-8,12-13,23H2,1H3
• InChIKey: YWVKPIPOIBHSTN-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.41
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide (CID 135244941) is N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide.

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

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)NCCOCCN)c2)C1.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide?

The InChIKey is YWVKPIPOIBHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c1-25-12-18(17-10-15(21)11-20(22)19(17)13-25)14-3-2-4-16(9-14)28(26)24-6-8-27-7-5-23/h2-4,9-11,18,24H,5-8,12-13,23H2,1H3.

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

N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide has a molecular weight of 442.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinamide is sourced from PubChem (CID 135244941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).