1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide

C17H20F2N4O3S — CID 128999455

IUPAC1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide
SMILESCCn1nccc1N1CCCC(NS(=O)(=O)Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C17H20F2N4O3S/c1-2-23-16(8-9-20-23)22-10-4-7-15(17(22)24)21-27(25,26)11-12-13(18)5-3-6-14(12)19/h3,5-6,8-9,15,21H,2,4,7,10-11H2,1H3
InChIKeyIHBXDQANAPYYNS-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.80
Rot. Bonds6

About 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide

1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide (PubChem CID 128999455) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide
PubChem CID128999455
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide
SMILESCCn1nccc1N1CCCC(NS(=O)(=O)Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C17H20F2N4O3S/c1-2-23-16(8-9-20-23)22-10-4-7-15(17(22)24)21-27(25,26)11-12-13(18)5-3-6-14(12)19/h3,5-6,8-9,15,21H,2,4,7,10-11H2,1H3
InChIKeyIHBXDQANAPYYNS-UHFFFAOYSA-N
XLogP1.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
The IUPAC name of 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide (CID 128999455) is 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide is CCn1nccc1N1CCCC(NS(=O)(=O)Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
The InChIKey is IHBXDQANAPYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-2-23-16(8-9-20-23)22-10-4-7-15(17(22)24)21-27(25,26)11-12-13(18)5-3-6-14(12)19/h3,5-6,8-9,15,21H,2,4,7,10-11H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 128999455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).