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

C34H53N7O6S — CID 22135806

IUPAC4-[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
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)c1C)CC2
InChIInChI=1S/C34H53N7O6S/c1-6-7-15-40-32(43)30(31(42)24(2)3)36-33(44)34(40)12-16-39(17-13-34)23-29-25(4)37-41(26(29)5)27-8-10-28(11-9-27)48(45,46)35-14-18-38-19-21-47-22-20-38/h8-11,24,30-31,35,42H,6-7,12-23H2,1-5H3,(H,36,44)
InChIKeyDFDBQERKSXXCOB-UHFFFAOYSA-N
MW687.91 g/mol
LogP1.58
Rot. Bonds13

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-(2-morpholin-4-ylethyl)benzenesulfonamide

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 (PubChem CID 22135806) has the molecular formula C34H53N7O6S and a molecular weight of 687.91 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-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[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
PubChem CID22135806
Molecular FormulaC34H53N7O6S
Molecular Weight687.91 g/mol
Exact Mass687.38
IUPAC Name4-[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
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)c1C)CC2
InChIInChI=1S/C34H53N7O6S/c1-6-7-15-40-32(43)30(31(42)24(2)3)36-33(44)34(40)12-16-39(17-13-34)23-29-25(4)37-41(26(29)5)27-8-10-28(11-9-27)48(45,46)35-14-18-38-19-21-47-22-20-38/h8-11,24,30-31,35,42H,6-7,12-23H2,1-5H3,(H,36,44)
InChIKeyDFDBQERKSXXCOB-UHFFFAOYSA-N
XLogP1.58
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.91
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635419
(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635432
1-Butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135810
1-Butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135938
1-But-2-ynyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064523
1-Butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21925801
1-Butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135829
4-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 23577324
N-[2-(dimethylamino)ethyl]-4-[3,5-dimethyl-4-[[(3S)-3-(2-methylpropyl)-2,5-dioxo-1-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]pyrazol-1-yl]benzenesulfonamide
CID 58635357
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635359
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
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]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 58635370

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-(2-morpholin-4-ylethyl)benzenesulfonamide?
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-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 22135806) 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-(2-morpholin-4-ylethyl)benzenesulfonamide.
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-(2-morpholin-4-ylethyl)benzenesulfonamide?
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-(2-morpholin-4-ylethyl)benzenesulfonamide is CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN4CCOCC4)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-(2-morpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is DFDBQERKSXXCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N7O6S/c1-6-7-15-40-32(43)30(31(42)24(2)3)36-33(44)34(40)12-16-39(17-13-34)23-29-25(4)37-41(26(29)5)27-8-10-28(11-9-27)48(45,46)35-14-18-38-19-21-47-22-20-38/h8-11,24,30-31,35,42H,6-7,12-23H2,1-5H3,(H,36,44).
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-(2-morpholin-4-ylethyl)benzenesulfonamide?
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 has a molecular weight of 687.91 g/mol, XLogP of 1.58, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 22135806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).