(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol

C21H23NO3S — CID 166441486

IUPAC(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol
SMILESCc1ccc(S(=O)(=O)N2CC=C[C@H]([C@@H](O)/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-9-12-20(13-10-17)26(24,25)22-15-5-8-19(16-22)21(23)14-11-18-6-3-2-4-7-18/h2-14,19,21,23H,15-16H2,1H3/b14-11+/t19-,21-/m0/s1
InChIKeyMCQQXUMQZSESEH-GYUDITIXSA-N
MW369.49 g/mol
LogP3.25
Rot. Bonds5

About (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol

(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol (PubChem CID 166441486) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol
PubChem CID166441486
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol
SMILESCc1ccc(S(=O)(=O)N2CC=C[C@H]([C@@H](O)/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-9-12-20(13-10-17)26(24,25)22-15-5-8-19(16-22)21(23)14-11-18-6-3-2-4-7-18/h2-14,19,21,23H,15-16H2,1H3/b14-11+/t19-,21-/m0/s1
InChIKeyMCQQXUMQZSESEH-GYUDITIXSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-methoxyphenyl)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]methanol
CID 166441489
(R)-(4-fluorophenyl)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]methanol
CID 166441488
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
(E,1R)-1-[(1R)-cyclohex-2-en-1-yl]-3-phenylprop-2-en-1-ol
CID 11413243
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol?
The IUPAC name of (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol (CID 166441486) is (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol is Cc1ccc(S(=O)(=O)N2CC=C[C@H]([C@@H](O)/C=C/c3ccccc3)C2)cc1.
What is the InChIKey of (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol?
The InChIKey is MCQQXUMQZSESEH-GYUDITIXSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-17-9-12-20(13-10-17)26(24,25)22-15-5-8-19(16-22)21(23)14-11-18-6-3-2-4-7-18/h2-14,19,21,23H,15-16H2,1H3/b14-11+/t19-,21-/m0/s1.
What are the key properties of (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol?
(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol has a molecular weight of 369.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 166441486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).