4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide

C13H16F2N2O3S — CID 136531881

IUPAC4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)Cc1cccnc1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H16F2N2O3S/c14-13(15)5-3-11(4-6-13)12(18)17-21(19,20)9-10-2-1-7-16-8-10/h1-2,7-8,11H,3-6,9H2,(H,17,18)
InChIKeyRYQFPCZYYZZRMW-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.85
Rot. Bonds4

About 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide

4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide (PubChem CID 136531881) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.34 g/mol. Its IUPAC name is 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide
PubChem CID136531881
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC Name4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)Cc1cccnc1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H16F2N2O3S/c14-13(15)5-3-11(4-6-13)12(18)17-21(19,20)9-10-2-1-7-16-8-10/h1-2,7-8,11H,3-6,9H2,(H,17,18)
InChIKeyRYQFPCZYYZZRMW-UHFFFAOYSA-N
XLogP1.85
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide (CID 136531881) is 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide is O=C(NS(=O)(=O)Cc1cccnc1)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide?
The InChIKey is RYQFPCZYYZZRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c14-13(15)5-3-11(4-6-13)12(18)17-21(19,20)9-10-2-1-7-16-8-10/h1-2,7-8,11H,3-6,9H2,(H,17,18).
What are the key properties of 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide?
4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide has a molecular weight of 318.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-(pyridin-3-ylmethylsulfonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 136531881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).