4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C22H28N2O5S — CID 6096679

IUPAC4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIInChI=1S/C22H28N2O5S/c1-18-3-9-21(10-4-18)30(26,27)24-12-11-22(25)23(13-14-24)15-16-29-17-19-5-7-20(28-2)8-6-19/h3-10H,11-17H2,1-2H3
InChIKeyPLTPHRYKGAOSQI-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.44
Rot. Bonds8

About 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096679) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096679
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIInChI=1S/C22H28N2O5S/c1-18-3-9-21(10-4-18)30(26,27)24-12-11-22(25)23(13-14-24)15-16-29-17-19-5-7-20(28-2)8-6-19/h3-10H,11-17H2,1-2H3
InChIKeyPLTPHRYKGAOSQI-UHFFFAOYSA-N
XLogP2.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-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 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096679) is 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is COc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is PLTPHRYKGAOSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-18-3-9-21(10-4-18)30(26,27)24-12-11-22(25)23(13-14-24)15-16-29-17-19-5-7-20(28-2)8-6-19/h3-10H,11-17H2,1-2H3.
What are the key properties of 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 432.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).