2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide

C27H34N2O5S — CID 134362419

IUPAC2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
SMILESCC(CN1CC=C(c2ccc(-c3ccccc3)cc2)CC1)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C27H34N2O5S/c1-27(35(2,31)32,26(30)28-34-25-10-6-7-19-33-25)20-29-17-15-24(16-18-29)23-13-11-22(12-14-23)21-8-4-3-5-9-21/h3-5,8-9,11-15,25H,6-7,10,16-20H2,1-2H3,(H,28,30)
InChIKeyIBADDFQGLNHAKP-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.82
Rot. Bonds8

About 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide

2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide (PubChem CID 134362419) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
PubChem CID134362419
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
SMILESCC(CN1CC=C(c2ccc(-c3ccccc3)cc2)CC1)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C27H34N2O5S/c1-27(35(2,31)32,26(30)28-34-25-10-6-7-19-33-25)20-29-17-15-24(16-18-29)23-13-11-22(12-14-23)21-8-4-3-5-9-21/h3-5,8-9,11-15,25H,6-7,10,16-20H2,1-2H3,(H,28,30)
InChIKeyIBADDFQGLNHAKP-UHFFFAOYSA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide?
The IUPAC name of 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide (CID 134362419) is 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide?
The canonical SMILES for 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide is CC(CN1CC=C(c2ccc(-c3ccccc3)cc2)CC1)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide?
The InChIKey is IBADDFQGLNHAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-27(35(2,31)32,26(30)28-34-25-10-6-7-19-33-25)20-29-17-15-24(16-18-29)23-13-11-22(12-14-23)21-8-4-3-5-9-21/h3-5,8-9,11-15,25H,6-7,10,16-20H2,1-2H3,(H,28,30).
What are the key properties of 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide?
2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide has a molecular weight of 498.65 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide is sourced from PubChem (CID 134362419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).