3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile

C24H28N4O3S — CID 11683859

IUPAC3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCC(=O)N3Cc2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C24H28N4O3S/c1-17-11-18(2)23(19(3)12-17)32(30,31)27-9-7-24(8-10-27)26-15-22(29)28(24)16-21-6-4-5-20(13-21)14-25/h4-6,11-13,26H,7-10,15-16H2,1-3H3
InChIKeyRXZJNGWVAISXQO-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.60
Rot. Bonds4

About 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile

3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile (PubChem CID 11683859) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
PubChem CID11683859
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCC(=O)N3Cc2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C24H28N4O3S/c1-17-11-18(2)23(19(3)12-17)32(30,31)27-9-7-24(8-10-27)26-15-22(29)28(24)16-21-6-4-5-20(13-21)14-25/h4-6,11-13,26H,7-10,15-16H2,1-3H3
InChIKeyRXZJNGWVAISXQO-UHFFFAOYSA-N
XLogP2.60
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile (CID 11683859) is 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile is Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCC(=O)N3Cc2cccc(C#N)c2)c(C)c1.
What is the InChIKey of 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
The InChIKey is RXZJNGWVAISXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-11-18(2)23(19(3)12-17)32(30,31)27-9-7-24(8-10-27)26-15-22(29)28(24)16-21-6-4-5-20(13-21)14-25/h4-6,11-13,26H,7-10,15-16H2,1-3H3.
What are the key properties of 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile?
3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile has a molecular weight of 452.58 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 11683859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).