1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one

C15H16F2N2O5S — CID 155955332

IUPAC1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(F)cc2F)C1)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C15H16F2N2O5S/c16-11-1-2-13(12(17)8-11)18-9-10(7-14(18)20)15(21)19-3-5-25(22,23)6-4-24-19/h1-2,8,10H,3-7,9H2
InChIKeyKSYVQSMNNYHYNN-UHFFFAOYSA-N
MW374.37 g/mol
LogP0.51
Rot. Bonds2

About 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one

1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one (PubChem CID 155955332) has the molecular formula C15H16F2N2O5S and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one
PubChem CID155955332
Molecular FormulaC15H16F2N2O5S
Molecular Weight374.37 g/mol
Exact Mass374.07
IUPAC Name1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(F)cc2F)C1)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C15H16F2N2O5S/c16-11-1-2-13(12(17)8-11)18-9-10(7-14(18)20)15(21)19-3-5-25(22,23)6-4-24-19/h1-2,8,10H,3-7,9H2
InChIKeyKSYVQSMNNYHYNN-UHFFFAOYSA-N
XLogP0.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one (CID 155955332) is 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc(F)cc2F)C1)N1CCS(=O)(=O)CCO1.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one?
The InChIKey is KSYVQSMNNYHYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O5S/c16-11-1-2-13(12(17)8-11)18-9-10(7-14(18)20)15(21)19-3-5-25(22,23)6-4-24-19/h1-2,8,10H,3-7,9H2.
What are the key properties of 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one?
1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one has a molecular weight of 374.37 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 155955332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).