[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C19H20F2N2O3S — CID 58211190

IUPAC[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cncc(CS(=O)(=O)c3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C19H20F2N2O3S/c1-13-4-6-23(7-5-13)19(24)15-8-14(10-22-11-15)12-27(25,26)18-3-2-16(20)9-17(18)21/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyVCBMSHOBGYTOKZ-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.21
Rot. Bonds4

About [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58211190) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58211190
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cncc(CS(=O)(=O)c3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C19H20F2N2O3S/c1-13-4-6-23(7-5-13)19(24)15-8-14(10-22-11-15)12-27(25,26)18-3-2-16(20)9-17(18)21/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyVCBMSHOBGYTOKZ-UHFFFAOYSA-N
XLogP3.21
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58211190) is [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cncc(CS(=O)(=O)c3ccc(F)cc3F)c2)CC1.
What is the InChIKey of [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is VCBMSHOBGYTOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-13-4-6-23(7-5-13)19(24)15-8-14(10-22-11-15)12-27(25,26)18-3-2-16(20)9-17(18)21/h2-3,8-11,13H,4-7,12H2,1H3.
What are the key properties of [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 394.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).