2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide

C13H19F2NO3S — CID 175914278

IUPAC2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)c(C(C)CCC(C)(F)F)c1
InChIInChI=1S/C13H19F2NO3S/c1-9(6-7-13(2,14)15)11-8-10(19-3)4-5-12(11)20(16,17)18/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,18)
InChIKeyIJMMTXGFNGRPSS-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.88
Rot. Bonds6

About 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide

2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 175914278) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide
PubChem CID175914278
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)c(C(C)CCC(C)(F)F)c1
InChIInChI=1S/C13H19F2NO3S/c1-9(6-7-13(2,14)15)11-8-10(19-3)4-5-12(11)20(16,17)18/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,18)
InChIKeyIJMMTXGFNGRPSS-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-propan-2-yloxybenzenesulfonamide
CID 69224497
2-(hydroxymethyl)-4-methoxybenzenesulfonamide
CID 67168933
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827630
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
2-formyl-4-methoxybenzenesulfonamide
CID 102084002
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171202696
(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
CID 171229245
2-amino-4-pentan-2-yloxybenzenesulfonamide
CID 102980405
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide (CID 175914278) is 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)c(C(C)CCC(C)(F)F)c1.
What is the InChIKey of 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is IJMMTXGFNGRPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-9(6-7-13(2,14)15)11-8-10(19-3)4-5-12(11)20(16,17)18/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide?
2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 307.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorohexan-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 175914278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).