2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride

C19H21Cl4N3O4S — CID 21091996

About 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride

2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride (PubChem CID 21091996) has the molecular formula C19H21Cl4N3O4S and a molecular weight of 529.27 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
• PubChem CID: 21091996
• Molecular Formula: C19H21Cl4N3O4S
• Molecular Weight: 529.27 g/mol
• Exact Mass: 527.00
• IUPAC Name: 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc2c(c1)CN(CCCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)CC2
• InChI: InChI=1S/C19H20Cl3N3O4S.ClH/c20-16-10-18(22)19(11-17(16)21)30(28,29)23-6-1-2-7-24-8-5-13-3-4-15(25(26)27)9-14(13)12-24;/h3-4,9-11,23H,1-2,5-8,12H2;1H
• InChIKey: KPDUHBNGWACHEP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.27
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?

The IUPAC name of 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride (CID 21091996) is 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride.

What is the SMILES notation for 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?

The canonical SMILES for 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc2c(c1)CN(CCCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)CC2.

What is the InChIKey of 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?

The InChIKey is KPDUHBNGWACHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3O4S.ClH/c20-16-10-18(22)19(11-17(16)21)30(28,29)23-6-1-2-7-24-8-5-13-3-4-15(25(26)27)9-14(13)12-24;/h3-4,9-11,23H,1-2,5-8,12H2;1H.

What are the key properties of 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?

2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride has a molecular weight of 529.27 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 21091996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).