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-morpholin-4-ylpropyl)benzenesulfonamide

C38H59N7O5S — CID 58635363

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-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)c1C)CC2
InChIInChI=1S/C38H59N7O5S/c1-4-5-20-44-36(46)35(27-31-10-7-6-8-11-31)40-37(47)38(44)16-21-43(22-17-38)28-34-29(2)41-45(30(34)3)32-12-14-33(15-13-32)51(48,49)39-18-9-19-42-23-25-50-26-24-42/h12-15,31,35,39H,4-11,16-28H2,1-3H3,(H,40,47)/t35-/m0/s1
InChIKeyPYPILKGJSRWMNI-DHUJRADRSA-N
MW726.00 g/mol
LogP3.92
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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 58635363) has the molecular formula C38H59N7O5S and a molecular weight of 726.00 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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID58635363
Molecular FormulaC38H59N7O5S
Molecular Weight726.00 g/mol
Exact Mass725.43
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-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)c1C)CC2
InChIInChI=1S/C38H59N7O5S/c1-4-5-20-44-36(46)35(27-31-10-7-6-8-11-31)40-37(47)38(44)16-21-43(22-17-38)28-34-29(2)41-45(30(34)3)32-12-14-33(15-13-32)51(48,49)39-18-9-19-42-23-25-50-26-24-42/h12-15,31,35,39H,4-11,16-28H2,1-3H3,(H,40,47)/t35-/m0/s1
InChIKeyPYPILKGJSRWMNI-DHUJRADRSA-N
XLogP3.92
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.00
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)benzenesulfonamide (CID 58635363) 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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)benzenesulfonamide is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCCN4CCOCC4)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-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is PYPILKGJSRWMNI-DHUJRADRSA-N. The full InChI is InChI=1S/C38H59N7O5S/c1-4-5-20-44-36(46)35(27-31-10-7-6-8-11-31)40-37(47)38(44)16-21-43(22-17-38)28-34-29(2)41-45(30(34)3)32-12-14-33(15-13-32)51(48,49)39-18-9-19-42-23-25-50-26-24-42/h12-15,31,35,39H,4-11,16-28H2,1-3H3,(H,40,47)/t35-/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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 726.00 g/mol, XLogP of 3.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 58635363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).