N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide

C22H27FN2O5S — CID 71693614

IUPACN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1
InChIInChI=1S/C22H27FN2O5S/c1-15(2)14-31(28,29)24-19-9-5-17(6-10-19)22-20(12-26)25(21(27)13-30-22)11-16-3-7-18(23)8-4-16/h3-10,15,20,22,24,26H,11-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyIMBOVALMVMQARW-IFMALSPDSA-N
MW450.53 g/mol
LogP2.68
Rot. Bonds8

About N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide

N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 71693614) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide
PubChem CID71693614
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1
InChIInChI=1S/C22H27FN2O5S/c1-15(2)14-31(28,29)24-19-9-5-17(6-10-19)22-20(12-26)25(21(27)13-30-22)11-16-3-7-18(23)8-4-16/h3-10,15,20,22,24,26H,11-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyIMBOVALMVMQARW-IFMALSPDSA-N
XLogP2.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.68
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]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide (CID 71693614) is N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide is CC(C)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]-2-methylpropane-1-sulfonamide?
The InChIKey is IMBOVALMVMQARW-IFMALSPDSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15(2)14-31(28,29)24-19-9-5-17(6-10-19)22-20(12-26)25(21(27)13-30-22)11-16-3-7-18(23)8-4-16/h3-10,15,20,22,24,26H,11-14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide?
N-[4-[(2R,3R)-4-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 450.53 g/mol, XLogP of 2.68, 8 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]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 71693614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).