(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine

C22H27NO3S — CID 101417565

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine
SMILESCC[C@@H](OCc1ccccc1)[C@@H]1CC=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO3S/c1-3-22(26-17-19-9-5-4-6-10-19)21-11-7-8-16-23(21)27(24,25)20-14-12-18(2)13-15-20/h4-10,12-15,21-22H,3,11,16-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyFYFDXNNIBVHUQZ-FCHUYYIVSA-N
MW385.53 g/mol
LogP4.31
Rot. Bonds7

About (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine

(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine (PubChem CID 101417565) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine
PubChem CID101417565
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine
SMILESCC[C@@H](OCc1ccccc1)[C@@H]1CC=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO3S/c1-3-22(26-17-19-9-5-4-6-10-19)21-11-7-8-16-23(21)27(24,25)20-14-12-18(2)13-15-20/h4-10,12-15,21-22H,3,11,16-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyFYFDXNNIBVHUQZ-FCHUYYIVSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine (CID 101417565) is (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine is CC[C@@H](OCc1ccccc1)[C@@H]1CC=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine?
The InChIKey is FYFDXNNIBVHUQZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-22(26-17-19-9-5-4-6-10-19)21-11-7-8-16-23(21)27(24,25)20-14-12-18(2)13-15-20/h4-10,12-15,21-22H,3,11,16-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine?
(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine has a molecular weight of 385.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 101417565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).