4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide

C13H15FN2O3S — CID 107034027

IUPAC4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H15FN2O3S/c1-15-12(17)11-7-19-5-4-16(11)13(18)9-6-8(20)2-3-10(9)14/h2-3,6,11,20H,4-5,7H2,1H3,(H,15,17)
InChIKeyYGYALUXOXCYOMT-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.70
Rot. Bonds2

About 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide

4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide (PubChem CID 107034027) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide
PubChem CID107034027
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H15FN2O3S/c1-15-12(17)11-7-19-5-4-16(11)13(18)9-6-8(20)2-3-10(9)14/h2-3,6,11,20H,4-5,7H2,1H3,(H,15,17)
InChIKeyYGYALUXOXCYOMT-UHFFFAOYSA-N
XLogP0.70
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide (CID 107034027) is 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1C(=O)c1cc(S)ccc1F.
What is the InChIKey of 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide?
The InChIKey is YGYALUXOXCYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-15-12(17)11-7-19-5-4-16(11)13(18)9-6-8(20)2-3-10(9)14/h2-3,6,11,20H,4-5,7H2,1H3,(H,15,17).
What are the key properties of 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide?
4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 107034027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).