4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C21H25FN2O4S — CID 6096711

IUPAC4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-17-5-7-20(8-6-17)29(26,27)24-10-9-21(25)23(11-12-24)13-14-28-16-18-3-2-4-19(22)15-18/h2-8,15H,9-14,16H2,1H3
InChIKeyPIKFIKFEXATWRL-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.57
Rot. Bonds7

About 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096711) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096711
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-17-5-7-20(8-6-17)29(26,27)24-10-9-21(25)23(11-12-24)13-14-28-16-18-3-2-4-19(22)15-18/h2-8,15H,9-14,16H2,1H3
InChIKeyPIKFIKFEXATWRL-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096711) is 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is PIKFIKFEXATWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-17-5-7-20(8-6-17)29(26,27)24-10-9-21(25)23(11-12-24)13-14-28-16-18-3-2-4-19(22)15-18/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 4-[2-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[2-[(3-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-[(3-fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).