1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one

C21H26N2O4S — CID 22332773

IUPAC1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-20(24)22-14-5-15-23(21(22)17-8-10-18(27-3)11-9-17)28(25,26)19-12-6-16(2)7-13-19/h6-13,21H,4-5,14-15H2,1-3H3
InChIKeyKSPKXGSQMMOBSX-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.34
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one

1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one (PubChem CID 22332773) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one
PubChem CID22332773
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-20(24)22-14-5-15-23(21(22)17-8-10-18(27-3)11-9-17)28(25,26)19-12-6-16(2)7-13-19/h6-13,21H,4-5,14-15H2,1-3H3
InChIKeyKSPKXGSQMMOBSX-UHFFFAOYSA-N
XLogP3.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-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 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one?
The IUPAC name of 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one (CID 22332773) is 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one?
The InChIKey is KSPKXGSQMMOBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-20(24)22-14-5-15-23(21(22)17-8-10-18(27-3)11-9-17)28(25,26)19-12-6-16(2)7-13-19/h6-13,21H,4-5,14-15H2,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one?
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one has a molecular weight of 402.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]propan-1-one is sourced from PubChem (CID 22332773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).