4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide

C13H18FNO4S — CID 106100372

IUPAC4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCC1(O)CCOC1
InChIInChI=1S/C13H18FNO4S/c1-9-5-11(14)6-10(2)12(9)20(17,18)15-7-13(16)3-4-19-8-13/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyCINXNTSUYWNQOF-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.87
Rot. Bonds4

About 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide

4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 106100372) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide
PubChem CID106100372
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCC1(O)CCOC1
InChIInChI=1S/C13H18FNO4S/c1-9-5-11(14)6-10(2)12(9)20(17,18)15-7-13(16)3-4-19-8-13/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyCINXNTSUYWNQOF-UHFFFAOYSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 107327238
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103848081
2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848108
2-chloro-4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848197
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848090
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
N-[(1-aminocyclobutyl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328370
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 106099823
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327558
3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099275

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide (CID 106100372) is 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NCC1(O)CCOC1.
What is the InChIKey of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is CINXNTSUYWNQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-9-5-11(14)6-10(2)12(9)20(17,18)15-7-13(16)3-4-19-8-13/h5-6,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide?
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106100372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).