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

C22H28N2O4S — CID 6096667

IUPAC4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-3-7-20(8-4-18)17-28-16-15-23-13-14-24(12-11-22(23)25)29(26,27)21-9-5-19(2)6-10-21/h3-10H,11-17H2,1-2H3
InChIKeyKDFQCZSWXZUAOF-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.74
Rot. Bonds7

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

4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096667) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096667
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-3-7-20(8-4-18)17-28-16-15-23-13-14-24(12-11-22(23)25)29(26,27)21-9-5-19(2)6-10-21/h3-10H,11-17H2,1-2H3
InChIKeyKDFQCZSWXZUAOF-UHFFFAOYSA-N
XLogP2.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096667) is 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is KDFQCZSWXZUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18-3-7-20(8-4-18)17-28-16-15-23-13-14-24(12-11-22(23)25)29(26,27)21-9-5-19(2)6-10-21/h3-10H,11-17H2,1-2H3.
What are the key properties of 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 416.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).