N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide

C24H31Cl2N5O5S — CID 89095472

About N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide (PubChem CID 89095472) has the molecular formula C24H31Cl2N5O5S and a molecular weight of 572.52 g/mol. Its IUPAC name is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide
• PubChem CID: 89095472
• Molecular Formula: C24H31Cl2N5O5S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.14
• IUPAC Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])c2)C1
• InChI: InChI=1S/C24H31Cl2N5O5S/c1-31-16-22(21-14-19(25)15-24(26)23(21)17-31)18-3-2-4-20(13-18)37(32,33)29-6-8-35-10-12-36-11-9-34-7-5-28-30-27/h2-4,13-15,22,29H,5-12,16-17H2,1H3/t22-/m1/s1
• InChIKey: CFVAWZOLEXOSMW-JOCHJYFZSA-N
• XLogP: 4.21
• TPSA: 125.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide (CID 89095472) is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide.

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

The canonical SMILES for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])c2)C1.

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

The InChIKey is CFVAWZOLEXOSMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31Cl2N5O5S/c1-31-16-22(21-14-19(25)15-24(26)23(21)17-31)18-3-2-4-20(13-18)37(32,33)29-6-8-35-10-12-36-11-9-34-7-5-28-30-27/h2-4,13-15,22,29H,5-12,16-17H2,1H3/t22-/m1/s1.

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

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide has a molecular weight of 572.52 g/mol, XLogP of 4.21, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 89095472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).