6-chloro-3-piperidin-1-ylsulfonylchromen-2-one

C14H14ClNO4S — CID 20931206

IUPAC6-chloro-3-piperidin-1-ylsulfonylchromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H14ClNO4S/c15-11-4-5-12-10(8-11)9-13(14(17)20-12)21(18,19)16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7H2
InChIKeyISKQTOBJLIKELD-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.62
Rot. Bonds2

About 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one

6-chloro-3-piperidin-1-ylsulfonylchromen-2-one (PubChem CID 20931206) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-piperidin-1-ylsulfonylchromen-2-one
PubChem CID20931206
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name6-chloro-3-piperidin-1-ylsulfonylchromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H14ClNO4S/c15-11-4-5-12-10(8-11)9-13(14(17)20-12)21(18,19)16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7H2
InChIKeyISKQTOBJLIKELD-UHFFFAOYSA-N
XLogP2.62
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.62
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-chloro-3-piperidin-1-ylsulfonylchromen-2-one?
The IUPAC name of 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one (CID 20931206) is 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one.
What is the SMILES notation for 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one?
The canonical SMILES for 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one is O=c1oc2ccc(Cl)cc2cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one?
The InChIKey is ISKQTOBJLIKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S/c15-11-4-5-12-10(8-11)9-13(14(17)20-12)21(18,19)16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one?
6-chloro-3-piperidin-1-ylsulfonylchromen-2-one has a molecular weight of 327.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-piperidin-1-ylsulfonylchromen-2-one is sourced from PubChem (CID 20931206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).