4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one

C11H11F3N2O3S — CID 62896310

IUPAC4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2c(F)cc(F)cc2F)CCCN1
InChIInChI=1S/C11H11F3N2O3S/c12-7-4-8(13)11(9(14)5-7)20(18,19)16-3-1-2-15-10(17)6-16/h4-5H,1-3,6H2,(H,15,17)
InChIKeyABHYKGIIGRZHHN-UHFFFAOYSA-N
MW308.28 g/mol
LogP0.61
Rot. Bonds2

About 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one

4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 62896310) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID62896310
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2c(F)cc(F)cc2F)CCCN1
InChIInChI=1S/C11H11F3N2O3S/c12-7-4-8(13)11(9(14)5-7)20(18,19)16-3-1-2-15-10(17)6-16/h4-5H,1-3,6H2,(H,15,17)
InChIKeyABHYKGIIGRZHHN-UHFFFAOYSA-N
XLogP0.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-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-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one (CID 62896310) is 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2c(F)cc(F)cc2F)CCCN1.
What is the InChIKey of 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is ABHYKGIIGRZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-7-4-8(13)11(9(14)5-7)20(18,19)16-3-1-2-15-10(17)6-16/h4-5H,1-3,6H2,(H,15,17).
What are the key properties of 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one?
4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 308.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 62896310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).