N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide

C8H16F2N2O2S — CID 107173086

IUPACN-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)C(F)F
InChIInChI=1S/C8H16F2N2O2S/c1-12(15(13,14)8(9)10)7-3-2-5-11-6-4-7/h7-8,11H,2-6H2,1H3
InChIKeyVPLXBWIZORLYJJ-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.61
Rot. Bonds3

About N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide

N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 107173086) has the molecular formula C8H16F2N2O2S and a molecular weight of 242.29 g/mol. Its IUPAC name is N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID107173086
Molecular FormulaC8H16F2N2O2S
Molecular Weight242.29 g/mol
Exact Mass242.09
IUPAC NameN-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)C(F)F
InChIInChI=1S/C8H16F2N2O2S/c1-12(15(13,14)8(9)10)7-3-2-5-11-6-4-7/h7-8,11H,2-6H2,1H3
InChIKeyVPLXBWIZORLYJJ-UHFFFAOYSA-N
XLogP0.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide (CID 107173086) is N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide is CN(C1CCCNCC1)S(=O)(=O)C(F)F.
What is the InChIKey of N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is VPLXBWIZORLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2S/c1-12(15(13,14)8(9)10)7-3-2-5-11-6-4-7/h7-8,11H,2-6H2,1H3.
What are the key properties of N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide?
N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 242.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 107173086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).