4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

C13H15F4NO3S — CID 47072817

IUPAC4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCOC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO3S/c14-12-4-3-10(6-11(12)13(15,16)17)22(19,20)18-7-9-2-1-5-21-8-9/h3-4,6,9,18H,1-2,5,7-8H2
InChIKeyLGTVSIHNMJIGRM-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.55
Rot. Bonds4

About 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 47072817) has the molecular formula C13H15F4NO3S and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID47072817
Molecular FormulaC13H15F4NO3S
Molecular Weight341.33 g/mol
Exact Mass341.07
IUPAC Name4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCOC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO3S/c14-12-4-3-10(6-11(12)13(15,16)17)22(19,20)18-7-9-2-1-5-21-8-9/h3-4,6,9,18H,1-2,5,7-8H2
InChIKeyLGTVSIHNMJIGRM-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63239224
4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 124698032
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 61126988
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 94061203
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 54905708
N-cyclohexyl-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 52746543

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 47072817) is 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCCOC1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LGTVSIHNMJIGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO3S/c14-12-4-3-10(6-11(12)13(15,16)17)22(19,20)18-7-9-2-1-5-21-8-9/h3-4,6,9,18H,1-2,5,7-8H2.
What are the key properties of 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 341.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 47072817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).