3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine

C24H23NO4S2 — CID 45033829

IUPAC3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine
SMILESCN1CC(S(=O)(=O)c2ccccc2)=CC(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C24H23NO4S2/c1-25-18-22(30(26,27)20-13-7-3-8-14-20)17-23(24(25)19-11-5-2-6-12-19)31(28,29)21-15-9-4-10-16-21/h2-17,23-24H,18H2,1H3
InChIKeyOBEIGWGIISAECN-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.87
Rot. Bonds5

About 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine

3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 45033829) has the molecular formula C24H23NO4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine
PubChem CID45033829
Molecular FormulaC24H23NO4S2
Molecular Weight453.59 g/mol
Exact Mass453.11
IUPAC Name3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine
SMILESCN1CC(S(=O)(=O)c2ccccc2)=CC(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C24H23NO4S2/c1-25-18-22(30(26,27)20-13-7-3-8-14-20)17-23(24(25)19-11-5-2-6-12-19)31(28,29)21-15-9-4-10-16-21/h2-17,23-24H,18H2,1H3
InChIKeyOBEIGWGIISAECN-UHFFFAOYSA-N
XLogP3.87
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine (CID 45033829) is 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine is CN1CC(S(=O)(=O)c2ccccc2)=CC(S(=O)(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is OBEIGWGIISAECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S2/c1-25-18-22(30(26,27)20-13-7-3-8-14-20)17-23(24(25)19-11-5-2-6-12-19)31(28,29)21-15-9-4-10-16-21/h2-17,23-24H,18H2,1H3.
What are the key properties of 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine?
3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 453.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(benzenesulfonyl)-1-methyl-2-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 45033829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).