(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine

C20H23NO3S — CID 139193636

IUPAC(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine
SMILESC=C(C)[C@H]1CO[C@@H](c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO3S/c1-15(2)19-14-24-20(17-7-5-4-6-8-17)13-21(19)25(22,23)18-11-9-16(3)10-12-18/h4-12,19-20H,1,13-14H2,2-3H3/t19-,20-/m1/s1
InChIKeyVGYGGARMLTWUBZ-WOJBJXKFSA-N
MW357.48 g/mol
LogP3.70
Rot. Bonds4

About (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine

(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine (PubChem CID 139193636) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine.

Molecular Properties

Compound Name(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine
PubChem CID139193636
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine
SMILESC=C(C)[C@H]1CO[C@@H](c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO3S/c1-15(2)19-14-24-20(17-7-5-4-6-8-17)13-21(19)25(22,23)18-11-9-16(3)10-12-18/h4-12,19-20H,1,13-14H2,2-3H3/t19-,20-/m1/s1
InChIKeyVGYGGARMLTWUBZ-WOJBJXKFSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4216489
2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 16746524
(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011633
(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane
CID 50919291
1,3-Oxazine, tetrahydro-3-((4-methylphenyl)sulfonyl)-6-(4-morpholinylmethyl)-2-phenyl-
CID 218558
6-(Methoxymethyl)-3-(4-methylbenzene-1-sulfonyl)-2-phenyl-1,3-oxazinane
CID 218606
4-fluoro-N-(2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16892685
2,4-difluoro-N-(4-(2-phenylmorpholino)butyl)benzenesulfonamide
CID 16892888
4-((2,5-Difluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895232
4-((2-Fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895234
(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011628
3-[Bis(4-fluorophenyl)methoxy]-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 44357565

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine?
The IUPAC name of (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine (CID 139193636) is (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine.
What is the SMILES notation for (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine?
The canonical SMILES for (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine is C=C(C)[C@H]1CO[C@@H](c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine?
The InChIKey is VGYGGARMLTWUBZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15(2)19-14-24-20(17-7-5-4-6-8-17)13-21(19)25(22,23)18-11-9-16(3)10-12-18/h4-12,19-20H,1,13-14H2,2-3H3/t19-,20-/m1/s1.
What are the key properties of (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine?
(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine has a molecular weight of 357.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine is sourced from PubChem (CID 139193636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).