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

C15H17NO4S — CID 2988085

IUPAC6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1
InChIInChI=1S/C15H17NO4S/c1-11-3-2-8-16(10-11)21(18,19)13-5-6-14-12(9-13)4-7-15(17)20-14/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyLBQUEISFVGQCLQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.21
Rot. Bonds2

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

6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one (PubChem CID 2988085) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
PubChem CID2988085
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1
InChIInChI=1S/C15H17NO4S/c1-11-3-2-8-16(10-11)21(18,19)13-5-6-14-12(9-13)4-7-15(17)20-14/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyLBQUEISFVGQCLQ-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 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The IUPAC name of 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one (CID 2988085) is 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one.
What is the SMILES notation for 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The canonical SMILES for 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one is CC1CCCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1.
What is the InChIKey of 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
The InChIKey is LBQUEISFVGQCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11-3-2-8-16(10-11)21(18,19)13-5-6-14-12(9-13)4-7-15(17)20-14/h4-7,9,11H,2-3,8,10H2,1H3.
What are the key properties of 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one?
6-(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 6-(3-methylpiperidin-1-yl)sulfonylchromen-2-one is sourced from PubChem (CID 2988085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).