6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one

C15H16FNO4S — CID 20931213

IUPAC6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
SMILESCC1CCCN(S(=O)(=O)c2cc3cc(F)ccc3oc2=O)C1
InChIInChI=1S/C15H16FNO4S/c1-10-3-2-6-17(9-10)22(19,20)14-8-11-7-12(16)4-5-13(11)21-15(14)18/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyOQONEQAGWMBWOG-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.35
Rot. Bonds2

About 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one

6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one (PubChem CID 20931213) has the molecular formula C15H16FNO4S and a molecular weight of 325.36 g/mol. Its IUPAC name is 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
PubChem CID20931213
Molecular FormulaC15H16FNO4S
Molecular Weight325.36 g/mol
Exact Mass325.08
IUPAC Name6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
SMILESCC1CCCN(S(=O)(=O)c2cc3cc(F)ccc3oc2=O)C1
InChIInChI=1S/C15H16FNO4S/c1-10-3-2-6-17(9-10)22(19,20)14-8-11-7-12(16)4-5-13(11)21-15(14)18/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyOQONEQAGWMBWOG-UHFFFAOYSA-N
XLogP2.35
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The IUPAC name of 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one (CID 20931213) is 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one.
What is the SMILES notation for 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The canonical SMILES for 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one is CC1CCCN(S(=O)(=O)c2cc3cc(F)ccc3oc2=O)C1.
What is the InChIKey of 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The InChIKey is OQONEQAGWMBWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4S/c1-10-3-2-6-17(9-10)22(19,20)14-8-11-7-12(16)4-5-13(11)21-15(14)18/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one has a molecular weight of 325.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one is sourced from PubChem (CID 20931213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).