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

C33H50N6O5S — CID 23577546

IUPAC4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)C)cc3)c1C)CC2
InChIInChI=1S/C33H50N6O5S/c1-6-7-19-38-31(41)29(30(40)25-11-9-8-10-12-25)34-32(42)33(38)17-20-37(21-18-33)22-28-23(2)35-39(24(28)3)26-13-15-27(16-14-26)45(43,44)36(4)5/h13-16,25,29-30,40H,6-12,17-22H2,1-5H3,(H,34,42)
InChIKeyAISSJOWHTONVJX-UHFFFAOYSA-N
MW642.87 g/mol
LogP3.14
Rot. Bonds10

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

4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 23577546) has the molecular formula C33H50N6O5S and a molecular weight of 642.87 g/mol. Its IUPAC name is 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID23577546
Molecular FormulaC33H50N6O5S
Molecular Weight642.87 g/mol
Exact Mass642.36
IUPAC Name4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)C)cc3)c1C)CC2
InChIInChI=1S/C33H50N6O5S/c1-6-7-19-38-31(41)29(30(40)25-11-9-8-10-12-25)34-32(42)33(38)17-20-37(21-18-33)22-28-23(2)35-39(24(28)3)26-13-15-27(16-14-26)45(43,44)36(4)5/h13-16,25,29-30,40H,6-12,17-22H2,1-5H3,(H,34,42)
InChIKeyAISSJOWHTONVJX-UHFFFAOYSA-N
XLogP3.14
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.87
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-butyl-9-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635358
1-butyl-9-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135912
N-[4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide
CID 58635507
N-[4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide
CID 22136084
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
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-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride
CID 169427328
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-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 58715363
(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715413
(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 3011736
N-[4-[4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]phenyl]methanesulfonamide;dihydrochloride
CID 69495166
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-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 22135806
(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide (CID 23577546) is 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)C)cc3)c1C)CC2.
What is the InChIKey of 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is AISSJOWHTONVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O5S/c1-6-7-19-38-31(41)29(30(40)25-11-9-8-10-12-25)34-32(42)33(38)17-20-37(21-18-33)22-28-23(2)35-39(24(28)3)26-13-15-27(16-14-26)45(43,44)36(4)5/h13-16,25,29-30,40H,6-12,17-22H2,1-5H3,(H,34,42).
What are the key properties of 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 642.87 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 23577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).