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-cyclohexylbenzenesulfonamide

C34H52N6O4S — CID 58635376

IUPAC4-[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-cyclohexylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)c1C)CC2
InChIInChI=1S/C34H52N6O4S/c1-6-7-19-39-32(41)31(22-24(2)3)35-33(42)34(39)17-20-38(21-18-34)23-30-25(4)36-40(26(30)5)28-13-15-29(16-14-28)45(43,44)37-27-11-9-8-10-12-27/h13-16,24,27,31,37H,6-12,17-23H2,1-5H3,(H,35,42)/t31-/m0/s1
InChIKeyUTXZPROHKZXIDZ-HKBQPEDESA-N
MW640.90 g/mol
LogP4.61
Rot. Bonds11

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-cyclohexylbenzenesulfonamide

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-cyclohexylbenzenesulfonamide (PubChem CID 58635376) has the molecular formula C34H52N6O4S and a molecular weight of 640.90 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-cyclohexylbenzenesulfonamide.

Molecular Properties

Compound Name4-[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-cyclohexylbenzenesulfonamide
PubChem CID58635376
Molecular FormulaC34H52N6O4S
Molecular Weight640.90 g/mol
Exact Mass640.38
IUPAC Name4-[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-cyclohexylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)c1C)CC2
InChIInChI=1S/C34H52N6O4S/c1-6-7-19-39-32(41)31(22-24(2)3)35-33(42)34(39)17-20-38(21-18-34)23-30-25(4)36-40(26(30)5)28-13-15-29(16-14-28)45(43,44)37-27-11-9-8-10-12-27/h13-16,24,27,31,37H,6-12,17-23H2,1-5H3,(H,35,42)/t31-/m0/s1
InChIKeyUTXZPROHKZXIDZ-HKBQPEDESA-N
XLogP4.61
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.90
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-cyclohexylbenzenesulfonamide with MolForge

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Related Compounds

1-Butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 90664936
N-(2-methylcyclohexyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
CID 20858730
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 25163266
N-cyclohexyl-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 162643706
5-Isobutyl-1-phenyl-3-(3-benzenesulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxamido)methyl-1H-pyrazole
CID 86292751
N-cyclohexyl-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 73349215
N-[4-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40779403
Celecoxib-Valerolactam-Form-I
CID 139198061
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 16294551
N-[4-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40779183
N-[4-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40779429
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17518849

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-cyclohexylbenzenesulfonamide?
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-cyclohexylbenzenesulfonamide (CID 58635376) 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-cyclohexylbenzenesulfonamide.
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-cyclohexylbenzenesulfonamide?
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-cyclohexylbenzenesulfonamide is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)c1C)CC2.
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-cyclohexylbenzenesulfonamide?
The InChIKey is UTXZPROHKZXIDZ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H52N6O4S/c1-6-7-19-39-32(41)31(22-24(2)3)35-33(42)34(39)17-20-38(21-18-34)23-30-25(4)36-40(26(30)5)28-13-15-29(16-14-28)45(43,44)37-27-11-9-8-10-12-27/h13-16,24,27,31,37H,6-12,17-23H2,1-5H3,(H,35,42)/t31-/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-cyclohexylbenzenesulfonamide?
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-cyclohexylbenzenesulfonamide has a molecular weight of 640.90 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyclohexylbenzenesulfonamide is sourced from PubChem (CID 58635376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).