N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide

C13H16F2N2O3S — CID 19583486

IUPACN-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyXSYHLESAPSZGKC-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.57
Rot. Bonds3

About N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide

N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 19583486) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.34 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID19583486
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC NameN-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyXSYHLESAPSZGKC-UHFFFAOYSA-N
XLogP1.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 19583486) is N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is XSYHLESAPSZGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 318.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 19583486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).