4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide

C32H51N7O4S — CID 21064497

IUPAC4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide
SMILESCCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)c1C)CC2
InChIInChI=1S/C32H51N7O4S/c1-8-9-17-38-30(40)29(21-23(2)3)34-31(41)32(38)14-18-37(19-15-32)22-28-24(4)35-39(25(28)5)26-10-12-27(13-11-26)44(42,43)33-16-20-36(6)7/h10-13,23,29,33H,8-9,14-22H2,1-7H3,(H,34,41)
InChIKeyLDZIAAFMAFMPFT-UHFFFAOYSA-N
MW629.87 g/mol
LogP2.84
Rot. Bonds13

About 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide

4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 21064497) has the molecular formula C32H51N7O4S and a molecular weight of 629.87 g/mol. Its IUPAC name is 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID21064497
Molecular FormulaC32H51N7O4S
Molecular Weight629.87 g/mol
Exact Mass629.37
IUPAC Name4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide
SMILESCCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)c1C)CC2
InChIInChI=1S/C32H51N7O4S/c1-8-9-17-38-30(40)29(21-23(2)3)34-31(41)32(38)14-18-37(19-15-32)22-28-24(4)35-39(25(28)5)26-10-12-27(13-11-26)44(42,43)33-16-20-36(6)7/h10-13,23,29,33H,8-9,14-22H2,1-7H3,(H,34,41)
InChIKeyLDZIAAFMAFMPFT-UHFFFAOYSA-N
XLogP2.84
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.87
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide with MolForge

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Related Compounds

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-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride
CID 172692511
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
1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 10120127
(3S)-1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 163436644
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
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-[[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
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
(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
(3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58935675
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]benzoic acid
CID 58715357

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide (CID 21064497) is 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide is CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)c1C)CC2.
What is the InChIKey of 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is LDZIAAFMAFMPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N7O4S/c1-8-9-17-38-30(40)29(21-23(2)3)34-31(41)32(38)14-18-37(19-15-32)22-28-24(4)35-39(25(28)5)26-10-12-27(13-11-26)44(42,43)33-16-20-36(6)7/h10-13,23,29,33H,8-9,14-22H2,1-7H3,(H,34,41).
What are the key properties of 4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide?
4-[4-[[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-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 629.87 g/mol, XLogP of 2.84, 13 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-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 21064497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).