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

C21H25FN2O4S — CID 6096677

IUPAC4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-17-2-8-20(9-3-17)29(26,27)24-11-10-21(25)23(12-13-24)14-15-28-16-18-4-6-19(22)7-5-18/h2-9H,10-16H2,1H3
InChIKeyXKWBDVKQZCRUAT-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.57
Rot. Bonds7

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

4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096677) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096677
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-17-2-8-20(9-3-17)29(26,27)24-11-10-21(25)23(12-13-24)14-15-28-16-18-4-6-19(22)7-5-18/h2-9H,10-16H2,1H3
InChIKeyXKWBDVKQZCRUAT-UHFFFAOYSA-N
XLogP2.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.57
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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Related Compounds

1-(4-Methylphenyl)sulfonyl-4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 6096680
4-[2-[(4-Methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096679
1-(4-Methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
CID 6098257
1-(4-Methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 6096627
4-[2-[(3-Methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096699
4-[2-[(3-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096711
1-(4-Methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
CID 6096759
4-[1-[(3-Methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096773
1-(4-Methylphenyl)sulfonyl-4-[3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
CID 6098115
1-(Benzenesulfonyl)-4-[2-[(3-fluorophenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060229
1-(Benzenesulfonyl)-4-[2-[(4-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060232
1-(Benzenesulfonyl)-4-(2-phenylmethoxyethyl)-1,4-diazepan-5-one
CID 16060233

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096677) is 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is XKWBDVKQZCRUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-17-2-8-20(9-3-17)29(26,27)24-11-10-21(25)23(12-13-24)14-15-28-16-18-4-6-19(22)7-5-18/h2-9H,10-16H2,1H3.
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 420.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).