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

C14H17FN2O4S — CID 9090475

IUPAC(3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O4S/c1-17(14(19)10-5-6-22(20,21)9-10)8-13(18)16-12-4-2-3-11(15)7-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyWBUGCRHFCILULZ-JTQLQIEISA-N
MW328.37 g/mol
LogP0.66
Rot. Bonds4

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

(3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide (PubChem CID 9090475) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
PubChem CID9090475
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name(3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O4S/c1-17(14(19)10-5-6-22(20,21)9-10)8-13(18)16-12-4-2-3-11(15)7-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyWBUGCRHFCILULZ-JTQLQIEISA-N
XLogP0.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
1-cyclopentyl-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46563457
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
2-[(1,1-dioxothian-4-yl)amino]-N-(3-fluorophenyl)acetamide
CID 43615218
(3R)-6-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090431
3,5-difluoro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9439130
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 7936791
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 9150979
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxopentanamide
CID 9439621
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide (CID 9090475) is (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The InChIKey is WBUGCRHFCILULZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-17(14(19)10-5-6-22(20,21)9-10)8-13(18)16-12-4-2-3-11(15)7-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 9090475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).