5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

C26H23BrF3NO4S2 — CID 175408517

IUPAC5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccccc3)=C(c3ccc(C(F)(F)F)cc3)C(CBr)C2)cc1
InChIInChI=1S/C26H23BrF3NO4S2/c1-18-7-13-23(14-8-18)37(34,35)31-16-20(15-27)25(19-9-11-21(12-10-19)26(28,29)30)24(17-31)36(32,33)22-5-3-2-4-6-22/h2-14,20H,15-17H2,1H3
InChIKeyBVBKZWMCBSAKMS-UHFFFAOYSA-N
MW614.51 g/mol
LogP5.91
Rot. Bonds6

About 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 175408517) has the molecular formula C26H23BrF3NO4S2 and a molecular weight of 614.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID175408517
Molecular FormulaC26H23BrF3NO4S2
Molecular Weight614.51 g/mol
Exact Mass613.02
IUPAC Name5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccccc3)=C(c3ccc(C(F)(F)F)cc3)C(CBr)C2)cc1
InChIInChI=1S/C26H23BrF3NO4S2/c1-18-7-13-23(14-8-18)37(34,35)31-16-20(15-27)25(19-9-11-21(12-10-19)26(28,29)30)24(17-31)36(32,33)22-5-3-2-4-6-22/h2-14,20H,15-17H2,1H3
InChIKeyBVBKZWMCBSAKMS-UHFFFAOYSA-N
XLogP5.91
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine
CID 175408515
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 135021505
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 175408517) is 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is Cc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccccc3)=C(c3ccc(C(F)(F)F)cc3)C(CBr)C2)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is BVBKZWMCBSAKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF3NO4S2/c1-18-7-13-23(14-8-18)37(34,35)31-16-20(15-27)25(19-9-11-21(12-10-19)26(28,29)30)24(17-31)36(32,33)22-5-3-2-4-6-22/h2-14,20H,15-17H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 614.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 175408517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).