4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride

C33H56Cl3N7O4S — CID 172692511

About 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride

4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride (PubChem CID 172692511) has the molecular formula C33H56Cl3N7O4S and a molecular weight of 753.28 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride
• PubChem CID: 172692511
• Molecular Formula: C33H56Cl3N7O4S
• Molecular Weight: 753.28 g/mol
• Exact Mass: 751.32
• IUPAC Name: 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride
• SMILES: CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)c1C)CC2.Cl.Cl.Cl
• InChI: InChI=1S/C33H53N7O4S.3ClH/c1-8-9-19-39-31(41)30(22-24(2)3)35-32(42)33(39)15-20-38(21-16-33)23-29-25(4)36-40(26(29)5)27-11-13-28(14-12-27)45(43,44)34-17-10-18-37(6)7;;;/h11-14,24,30,34H,8-10,15-23H2,1-7H3,(H,35,42);3*1H/t30-;;;/m0.../s1
• InChIKey: BWHQJUDXZIDSEA-DGFMSBLMSA-N
• XLogP: 4.49
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.28
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride?

The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride (CID 172692511) is 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride.

What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride?

The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)c1C)CC2.Cl.Cl.Cl.

What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride?

The InChIKey is BWHQJUDXZIDSEA-DGFMSBLMSA-N. The full InChI is InChI=1S/C33H53N7O4S.3ClH/c1-8-9-19-39-31(41)30(22-24(2)3)35-32(42)33(39)15-20-38(21-16-33)23-29-25(4)36-40(26(29)5)27-11-13-28(14-12-27)45(43,44)34-17-10-18-37(6)7;;;/h11-14,24,30,34H,8-10,15-23H2,1-7H3,(H,35,42);3*1H/t30-;;;/m0.../s1.

What are the key properties of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride?

4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride has a molecular weight of 753.28 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride is sourced from PubChem (CID 172692511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).