5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one

C26H33NO4S — CID 135034180

IUPAC5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one
SMILESCCCCCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC=C1COCc1ccccc1
InChIInChI=1S/C26H33NO4S/c1-3-4-5-9-12-25-23(20-31-19-22-10-7-6-8-11-22)17-18-27(26(25)28)32(29,30)24-15-13-21(2)14-16-24/h6-8,10-11,13-17,25H,3-5,9,12,18-20H2,1-2H3
InChIKeyKMWSSURGFIPCLH-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.26
Rot. Bonds11

About 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one

5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one (PubChem CID 135034180) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one.

Molecular Properties

Compound Name5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one
PubChem CID135034180
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one
SMILESCCCCCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC=C1COCc1ccccc1
InChIInChI=1S/C26H33NO4S/c1-3-4-5-9-12-25-23(20-31-19-22-10-7-6-8-11-22)17-18-27(26(25)28)32(29,30)24-15-13-21(2)14-16-24/h6-8,10-11,13-17,25H,3-5,9,12,18-20H2,1-2H3
InChIKeyKMWSSURGFIPCLH-UHFFFAOYSA-N
XLogP5.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one?
The IUPAC name of 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one (CID 135034180) is 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one.
What is the SMILES notation for 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one?
The canonical SMILES for 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one is CCCCCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC=C1COCc1ccccc1.
What is the InChIKey of 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one?
The InChIKey is KMWSSURGFIPCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-3-4-5-9-12-25-23(20-31-19-22-10-7-6-8-11-22)17-18-27(26(25)28)32(29,30)24-15-13-21(2)14-16-24/h6-8,10-11,13-17,25H,3-5,9,12,18-20H2,1-2H3.
What are the key properties of 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one?
5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one has a molecular weight of 455.62 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one is sourced from PubChem (CID 135034180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).