N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide

C18H23FN2O5S — CID 70818479

IUPACN-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2cc(C)on2)cc1F
InChIInChI=1S/C18H23FN2O5S/c1-3-27(22,23)21-17-11-24-7-6-14(17)10-25-18-5-4-13(9-15(18)19)16-8-12(2)26-20-16/h4-5,8-9,14,17,21H,3,6-7,10-11H2,1-2H3/t14-,17+/m1/s1
InChIKeyCVIVWXFNUGZLFN-PBHICJAKSA-N
MW398.46 g/mol
LogP2.51
Rot. Bonds7

About N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide

N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide (PubChem CID 70818479) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
PubChem CID70818479
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC NameN-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2cc(C)on2)cc1F
InChIInChI=1S/C18H23FN2O5S/c1-3-27(22,23)21-17-11-24-7-6-14(17)10-25-18-5-4-13(9-15(18)19)16-8-12(2)26-20-16/h4-5,8-9,14,17,21H,3,6-7,10-11H2,1-2H3/t14-,17+/m1/s1
InChIKeyCVIVWXFNUGZLFN-PBHICJAKSA-N
XLogP2.51
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide (CID 70818479) is N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1COCC[C@@H]1COc1ccc(-c2cc(C)on2)cc1F.
What is the InChIKey of N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The InChIKey is CVIVWXFNUGZLFN-PBHICJAKSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-3-27(22,23)21-17-11-24-7-6-14(17)10-25-18-5-4-13(9-15(18)19)16-8-12(2)26-20-16/h4-5,8-9,14,17,21H,3,6-7,10-11H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide?
N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide has a molecular weight of 398.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[2-fluoro-4-(5-methyl-1,2-oxazol-3-yl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide is sourced from PubChem (CID 70818479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).