[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate

C25H25NO5S — CID 87367719

IUPAC[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H]3CN([C@@H](C)c4ccccc4)C(=O)CO3)cc2)cc1
InChIInChI=1S/C25H25NO5S/c1-18-8-14-23(15-9-18)32(28,29)31-22-12-10-21(11-13-22)24-16-26(25(27)17-30-24)19(2)20-6-4-3-5-7-20/h3-15,19,24H,16-17H2,1-2H3/t19-,24-/m0/s1
InChIKeyCZUJVILUZOJFAY-CYFREDJKSA-N
MW451.54 g/mol
LogP4.42
Rot. Bonds6

About [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87367719) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID87367719
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H]3CN([C@@H](C)c4ccccc4)C(=O)CO3)cc2)cc1
InChIInChI=1S/C25H25NO5S/c1-18-8-14-23(15-9-18)32(28,29)31-22-12-10-21(11-13-22)24-16-26(25(27)17-30-24)19(2)20-6-4-3-5-7-20/h3-15,19,24H,16-17H2,1-2H3/t19-,24-/m0/s1
InChIKeyCZUJVILUZOJFAY-CYFREDJKSA-N
XLogP4.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate
CID 87366748
[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] benzenesulfonate
CID 78068688
phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87366835
(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 118703786
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367788
[4-(4-ethyl-5-oxomorpholin-2-yl)phenyl] methanesulfonate
CID 78068691
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
CID 54756706
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate (CID 87367719) is [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([C@@H]3CN([C@@H](C)c4ccccc4)C(=O)CO3)cc2)cc1.
What is the InChIKey of [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is CZUJVILUZOJFAY-CYFREDJKSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-18-8-14-23(15-9-18)32(28,29)31-22-12-10-21(11-13-22)24-16-26(25(27)17-30-24)19(2)20-6-4-3-5-7-20/h3-15,19,24H,16-17H2,1-2H3/t19-,24-/m0/s1.
What are the key properties of [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 451.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87367719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).