4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide

C29H44N6O5S — CID 22135804

About 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide

4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide (PubChem CID 22135804) has the molecular formula C29H44N6O5S and a molecular weight of 588.78 g/mol. Its IUPAC name is 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide
• PubChem CID: 22135804
• Molecular Formula: C29H44N6O5S
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.31
• IUPAC Name: 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide
• SMILES: CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NC)cc3)c1C)CC2
• InChI: InChI=1S/C29H44N6O5S/c1-7-8-15-34-27(37)25(26(36)19(2)3)31-28(38)29(34)13-16-33(17-14-29)18-24-20(4)32-35(21(24)5)22-9-11-23(12-10-22)41(39,40)30-6/h9-12,19,25-26,30,36H,7-8,13-18H2,1-6H3,(H,31,38)
• InChIKey: MFHVOFUIXJUMMJ-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide (CID 22135804) is 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide is CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NC)cc3)c1C)CC2.

What is the InChIKey of 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide?

The InChIKey is MFHVOFUIXJUMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O5S/c1-7-8-15-34-27(37)25(26(36)19(2)3)31-28(38)29(34)13-16-33(17-14-29)18-24-20(4)32-35(21(24)5)22-9-11-23(12-10-22)41(39,40)30-6/h9-12,19,25-26,30,36H,7-8,13-18H2,1-6H3,(H,31,38).

What are the key properties of 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide?

4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 588.78 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-butyl-3-(1-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22135804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).