3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide

C21H25FN2O5S — CID 71693340

IUPAC3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@H]1CO
InChIInChI=1S/C21H25FN2O5S/c1-14(2)11-24-19(12-25)21(29-13-20(24)26)15-6-8-17(9-7-15)23-30(27,28)18-5-3-4-16(22)10-18/h3-10,14,19,21,23,25H,11-13H2,1-2H3/t19-,21-/m1/s1
InChIKeySZNPDOINZFWMFY-TZIWHRDSSA-N
MW436.51 g/mol
LogP2.54
Rot. Bonds7

About 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide

3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide (PubChem CID 71693340) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide
PubChem CID71693340
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@H]1CO
InChIInChI=1S/C21H25FN2O5S/c1-14(2)11-24-19(12-25)21(29-13-20(24)26)15-6-8-17(9-7-15)23-30(27,28)18-5-3-4-16(22)10-18/h3-10,14,19,21,23,25H,11-13H2,1-2H3/t19-,21-/m1/s1
InChIKeySZNPDOINZFWMFY-TZIWHRDSSA-N
XLogP2.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide (CID 71693340) is 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide is CC(C)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@H]1CO.
What is the InChIKey of 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is SZNPDOINZFWMFY-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-14(2)11-24-19(12-25)21(29-13-20(24)26)15-6-8-17(9-7-15)23-30(27,28)18-5-3-4-16(22)10-18/h3-10,14,19,21,23,25H,11-13H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide?
3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 436.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-(2-methylpropyl)-5-oxomorpholin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71693340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).