N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide

C13H15FN2O4S — CID 49165322

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(CNC(=O)C1CCS(=O)(=O)C1)Nc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c14-10-1-3-11(4-2-10)16-12(17)7-15-13(18)9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,15,18)(H,16,17)
InChIKeyRIDMRDMCJUJPGV-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.32
Rot. Bonds4

About N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 49165322) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID49165322
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(CNC(=O)C1CCS(=O)(=O)C1)Nc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c14-10-1-3-11(4-2-10)16-12(17)7-15-13(18)9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,15,18)(H,16,17)
InChIKeyRIDMRDMCJUJPGV-UHFFFAOYSA-N
XLogP0.32
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-[2-(4-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 46410880
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
2-(cyclopropylmethylamino)-N-[2-(4-fluoroanilino)-2-oxoethyl]acetamide
CID 119758034
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[2-(4-tert-butylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 110687174
(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 97184194
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
2-(cyclooctylamino)-N-[2-(4-fluoroanilino)-2-oxoethyl]acetamide
CID 9265208

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide (CID 49165322) is N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide is O=C(CNC(=O)C1CCS(=O)(=O)C1)Nc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is RIDMRDMCJUJPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-10-1-3-11(4-2-10)16-12(17)7-15-13(18)9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,15,18)(H,16,17).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 49165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).