[6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C19H20ClFN2O3S — CID 58210733

IUPAC[6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H20ClFN2O3S/c1-13-7-9-23(10-8-13)19(24)18-4-2-3-14(22-18)12-27(25,26)15-5-6-17(21)16(20)11-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyKRQVJKYWRIRJJJ-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.72
Rot. Bonds4

About [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58210733) has the molecular formula C19H20ClFN2O3S and a molecular weight of 410.90 g/mol. Its IUPAC name is [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58210733
Molecular FormulaC19H20ClFN2O3S
Molecular Weight410.90 g/mol
Exact Mass410.09
IUPAC Name[6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H20ClFN2O3S/c1-13-7-9-23(10-8-13)19(24)18-4-2-3-14(22-18)12-27(25,26)15-5-6-17(21)16(20)11-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyKRQVJKYWRIRJJJ-UHFFFAOYSA-N
XLogP3.72
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58210733) is [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccc(F)c(Cl)c3)n2)CC1.
What is the InChIKey of [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KRQVJKYWRIRJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S/c1-13-7-9-23(10-8-13)19(24)18-4-2-3-14(22-18)12-27(25,26)15-5-6-17(21)16(20)11-15/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 410.90 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).