2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline

C16H18ClNO3S — CID 167804219

IUPAC2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline
SMILESCOc1ccc2nc(Cl)c(CS(=O)(=O)CCC3CC3)cc2c1
InChIInChI=1S/C16H18ClNO3S/c1-21-14-4-5-15-12(9-14)8-13(16(17)18-15)10-22(19,20)7-6-11-2-3-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyAQFBCPARTYHWIL-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.61
Rot. Bonds6

About 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline

2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline (PubChem CID 167804219) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline.

Molecular Properties

Compound Name2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline
PubChem CID167804219
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline
SMILESCOc1ccc2nc(Cl)c(CS(=O)(=O)CCC3CC3)cc2c1
InChIInChI=1S/C16H18ClNO3S/c1-21-14-4-5-15-12(9-14)8-13(16(17)18-15)10-22(19,20)7-6-11-2-3-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyAQFBCPARTYHWIL-UHFFFAOYSA-N
XLogP3.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline?
The IUPAC name of 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline (CID 167804219) is 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline.
What is the SMILES notation for 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline?
The canonical SMILES for 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline is COc1ccc2nc(Cl)c(CS(=O)(=O)CCC3CC3)cc2c1.
What is the InChIKey of 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline?
The InChIKey is AQFBCPARTYHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-21-14-4-5-15-12(9-14)8-13(16(17)18-15)10-22(19,20)7-6-11-2-3-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3.
What are the key properties of 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline?
2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline has a molecular weight of 339.84 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-cyclopropylethylsulfonylmethyl)-6-methoxyquinoline is sourced from PubChem (CID 167804219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).