4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide

C35H54N6O5S — CID 58635375

IUPAC4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCOC)cc3)c1C)CC2
InChIInChI=1S/C35H54N6O5S/c1-5-6-20-40-33(42)32(24-28-11-8-7-9-12-28)37-34(43)35(40)17-21-39(22-18-35)25-31-26(2)38-41(27(31)3)29-13-15-30(16-14-29)47(44,45)36-19-10-23-46-4/h13-16,28,32,36H,5-12,17-25H2,1-4H3,(H,37,43)/t32-/m0/s1
InChIKeyGPHLACFCJRMLQK-YTTGMZPUSA-N
MW670.92 g/mol
LogP4.24
Rot. Bonds14

About 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 58635375) has the molecular formula C35H54N6O5S and a molecular weight of 670.92 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID58635375
Molecular FormulaC35H54N6O5S
Molecular Weight670.92 g/mol
Exact Mass670.39
IUPAC Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCOC)cc3)c1C)CC2
InChIInChI=1S/C35H54N6O5S/c1-5-6-20-40-33(42)32(24-28-11-8-7-9-12-28)37-34(43)35(40)17-21-39(22-18-35)25-31-26(2)38-41(27(31)3)29-13-15-30(16-14-29)47(44,45)36-19-10-23-46-4/h13-16,28,32,36H,5-12,17-25H2,1-4H3,(H,37,43)/t32-/m0/s1
InChIKeyGPHLACFCJRMLQK-YTTGMZPUSA-N
XLogP4.24
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide (CID 58635375) is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCOC)cc3)c1C)CC2.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is GPHLACFCJRMLQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H54N6O5S/c1-5-6-20-40-33(42)32(24-28-11-8-7-9-12-28)37-34(43)35(40)17-21-39(22-18-35)25-31-26(2)38-41(27(31)3)29-13-15-30(16-14-29)47(44,45)36-19-10-23-46-4/h13-16,28,32,36H,5-12,17-25H2,1-4H3,(H,37,43)/t32-/m0/s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide?
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 670.92 g/mol, XLogP of 4.24, 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-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 58635375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).