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

C15H17NO4S — CID 20931216

IUPAC3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
SMILESCC1CCCN(S(=O)(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C15H17NO4S/c1-11-5-4-8-16(10-11)21(18,19)14-9-12-6-2-3-7-13(12)20-15(14)17/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyXNPWUHDKJJRFOI-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.21
Rot. Bonds2

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

3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one (PubChem CID 20931216) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
PubChem CID20931216
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
SMILESCC1CCCN(S(=O)(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C15H17NO4S/c1-11-5-4-8-16(10-11)21(18,19)14-9-12-6-2-3-7-13(12)20-15(14)17/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyXNPWUHDKJJRFOI-UHFFFAOYSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.21
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 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The IUPAC name of 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one (CID 20931216) is 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one is CC1CCCN(S(=O)(=O)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The InChIKey is XNPWUHDKJJRFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11-5-4-8-16(10-11)21(18,19)14-9-12-6-2-3-7-13(12)20-15(14)17/h2-3,6-7,9,11H,4-5,8,10H2,1H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one has a molecular weight of 307.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)sulfonylchromen-2-one is sourced from PubChem (CID 20931216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).