N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide

C19H21FN2O5S — CID 71693592

IUPACN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1
InChIInChI=1S/C19H21FN2O5S/c1-28(25,26)21-16-8-4-14(5-9-16)19-17(11-23)22(18(24)12-27-19)10-13-2-6-15(20)7-3-13/h2-9,17,19,21,23H,10-12H2,1H3/t17-,19-/m1/s1
InChIKeyNLEGEGKDZCHUKM-IEBWSBKVSA-N
MW408.45 g/mol
LogP1.66
Rot. Bonds6

About N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide

N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide (PubChem CID 71693592) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide
PubChem CID71693592
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC NameN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1
InChIInChI=1S/C19H21FN2O5S/c1-28(25,26)21-16-8-4-14(5-9-16)19-17(11-23)22(18(24)12-27-19)10-13-2-6-15(20)7-3-13/h2-9,17,19,21,23H,10-12H2,1H3/t17-,19-/m1/s1
InChIKeyNLEGEGKDZCHUKM-IEBWSBKVSA-N
XLogP1.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide (CID 71693592) is N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1.
What is the InChIKey of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide?
The InChIKey is NLEGEGKDZCHUKM-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-28(25,26)21-16-8-4-14(5-9-16)19-17(11-23)22(18(24)12-27-19)10-13-2-6-15(20)7-3-13/h2-9,17,19,21,23H,10-12H2,1H3/t17-,19-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide?
N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide has a molecular weight of 408.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71693592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).