1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine

C26H33NO4S — CID 12024803

IUPAC1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2C=C(C(CCOC3CCCCO3)c3ccccc3)CCC2)cc1
InChIInChI=1S/C26H33NO4S/c1-21-12-14-24(15-13-21)32(28,29)27-17-7-10-23(20-27)25(22-8-3-2-4-9-22)16-19-31-26-11-5-6-18-30-26/h2-4,8-9,12-15,20,25-26H,5-7,10-11,16-19H2,1H3
InChIKeyITEHTUXDKRDLEY-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.38
Rot. Bonds8

About 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine

1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine (PubChem CID 12024803) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine
PubChem CID12024803
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2C=C(C(CCOC3CCCCO3)c3ccccc3)CCC2)cc1
InChIInChI=1S/C26H33NO4S/c1-21-12-14-24(15-13-21)32(28,29)27-17-7-10-23(20-27)25(22-8-3-2-4-9-22)16-19-31-26-11-5-6-18-30-26/h2-4,8-9,12-15,20,25-26H,5-7,10-11,16-19H2,1H3
InChIKeyITEHTUXDKRDLEY-UHFFFAOYSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine (CID 12024803) is 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine is Cc1ccc(S(=O)(=O)N2C=C(C(CCOC3CCCCO3)c3ccccc3)CCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine?
The InChIKey is ITEHTUXDKRDLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-21-12-14-24(15-13-21)32(28,29)27-17-7-10-23(20-27)25(22-8-3-2-4-9-22)16-19-31-26-11-5-6-18-30-26/h2-4,8-9,12-15,20,25-26H,5-7,10-11,16-19H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine?
1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine has a molecular weight of 455.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 12024803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).