4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide

C15H20FNO4S — CID 91794281

IUPAC4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide
SMILESCOC[C@@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C15H20FNO4S/c1-9-7-10(16)3-4-13(9)22(18,19)17-14-11-5-6-21-15(11)12(14)8-20-2/h3-4,7,11-12,14-15,17H,5-6,8H2,1-2H3/t11-,12+,14+,15-/m0/s1
InChIKeyPDXNUSKJCDNWGG-MXYBEHONSA-N
MW329.39 g/mol
LogP1.46
Rot. Bonds5

About 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide

4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide (PubChem CID 91794281) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide
PubChem CID91794281
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide
SMILESCOC[C@@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C15H20FNO4S/c1-9-7-10(16)3-4-13(9)22(18,19)17-14-11-5-6-21-15(11)12(14)8-20-2/h3-4,7,11-12,14-15,17H,5-6,8H2,1-2H3/t11-,12+,14+,15-/m0/s1
InChIKeyPDXNUSKJCDNWGG-MXYBEHONSA-N
XLogP1.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 91771508
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 91792246
4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid
CID 91771830
1-(4-chloro-2-fluorophenyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]methanesulfonamide
CID 91768560
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 43597451
4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
4-fluoro-2-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 28810997
2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133264844
3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 133266659
2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
CID 91765257
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylpropanamide
CID 91782238
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide (CID 91794281) is 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide is COC[C@@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2C)[C@@H]2CCO[C@H]12.
What is the InChIKey of 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide?
The InChIKey is PDXNUSKJCDNWGG-MXYBEHONSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-9-7-10(16)3-4-13(9)22(18,19)17-14-11-5-6-21-15(11)12(14)8-20-2/h3-4,7,11-12,14-15,17H,5-6,8H2,1-2H3/t11-,12+,14+,15-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide has a molecular weight of 329.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 91794281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).