2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide

C13H17F2NO4S — CID 106002581

IUPAC2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2ccc(F)c(CO)c2F)CCO1
InChIInChI=1S/C13H17F2NO4S/c1-8-6-9(4-5-20-8)16-21(18,19)12-3-2-11(14)10(7-17)13(12)15/h2-3,8-9,16-17H,4-7H2,1H3
InChIKeyVDXVHJRFEWOHDL-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.30
Rot. Bonds4

About 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide

2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide (PubChem CID 106002581) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
PubChem CID106002581
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2ccc(F)c(CO)c2F)CCO1
InChIInChI=1S/C13H17F2NO4S/c1-8-6-9(4-5-20-8)16-21(18,19)12-3-2-11(14)10(7-17)13(12)15/h2-3,8-9,16-17H,4-7H2,1H3
InChIKeyVDXVHJRFEWOHDL-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093867
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
CID 104654796
4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093875
methyl 2-[(2-methyloxan-4-yl)sulfamoyl]benzoate
CID 103887621
N-(2-methyloxan-4-yl)-4-oxo-1H-pyridine-3-sulfonamide
CID 114109226
5-(ethylaminomethyl)-2-methyl-N-(2-methyloxan-4-yl)thiophene-3-sulfonamide
CID 106094017
5-(aminomethyl)-2,3-dimethyl-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093981
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
3-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093864
N-(2-methyloxan-4-yl)ethanesulfonamide
CID 103887605
5-(hydroxymethyl)-N-(2-methyloxan-4-yl)-1-propylpyrrole-3-sulfonamide
CID 106002604
3-(ethylaminomethyl)-2,4-difluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 106086315

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide (CID 106002581) is 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide is CC1CC(NS(=O)(=O)c2ccc(F)c(CO)c2F)CCO1.
What is the InChIKey of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide?
The InChIKey is VDXVHJRFEWOHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-8-6-9(4-5-20-8)16-21(18,19)12-3-2-11(14)10(7-17)13(12)15/h2-3,8-9,16-17H,4-7H2,1H3.
What are the key properties of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide?
2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide has a molecular weight of 321.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 106002581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).