4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide

C14H20FNO4S — CID 106297395

IUPAC4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1(CO)CCOCC1
InChIInChI=1S/C14H20FNO4S/c1-10-7-12(15)8-11(2)13(10)21(18,19)16-14(9-17)3-5-20-6-4-14/h7-8,16-17H,3-6,9H2,1-2H3
InChIKeyVAAKCSXFRJFMGE-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.26
Rot. Bonds4

About 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide

4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide (PubChem CID 106297395) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide
PubChem CID106297395
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1(CO)CCOCC1
InChIInChI=1S/C14H20FNO4S/c1-10-7-12(15)8-11(2)13(10)21(18,19)16-14(9-17)3-5-20-6-4-14/h7-8,16-17H,3-6,9H2,1-2H3
InChIKeyVAAKCSXFRJFMGE-UHFFFAOYSA-N
XLogP1.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 90164889
N-(4-hydroxy-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 90164907
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
CID 39361276
5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
CID 43501790
4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methylbenzenesulfonamide
CID 55082694
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 62519738
5-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 62519912
5-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methylbenzenesulfonamide
CID 62520006
4-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62527226
5-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62527408
5-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557601
4-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557621

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide (CID 106297395) is 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NC1(CO)CCOCC1.
What is the InChIKey of 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is VAAKCSXFRJFMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-10-7-12(15)8-11(2)13(10)21(18,19)16-14(9-17)3-5-20-6-4-14/h7-8,16-17H,3-6,9H2,1-2H3.
What are the key properties of 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide?
4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 317.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106297395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).