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

C22H28N2O4S — CID 6096676

IUPAC4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-7-9-21(10-8-18)29(26,27)24-12-11-22(25)23(13-14-24)15-16-28-17-20-6-4-3-5-19(20)2/h3-10H,11-17H2,1-2H3
InChIKeyJQUDHZUCEUDTAH-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.74
Rot. Bonds7

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

4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096676) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096676
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-7-9-21(10-8-18)29(26,27)24-12-11-22(25)23(13-14-24)15-16-28-17-20-6-4-3-5-19(20)2/h3-10H,11-17H2,1-2H3
InChIKeyJQUDHZUCEUDTAH-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-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096676) is 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1.
What is the InChIKey of 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is JQUDHZUCEUDTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18-7-9-21(10-8-18)29(26,27)24-12-11-22(25)23(13-14-24)15-16-28-17-20-6-4-3-5-19(20)2/h3-10H,11-17H2,1-2H3.
What are the key properties of 4-[2-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[2-[(2-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-[(2-methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).