3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine

C25H23BrClNO2S — CID 175408515

IUPAC3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCc1ccccc1N1CC(S(=O)(=O)c2ccc(Cl)cc2)=C(c2ccccc2)C(CBr)C1
InChIInChI=1S/C25H23BrClNO2S/c1-18-7-5-6-10-23(18)28-16-20(15-26)25(19-8-3-2-4-9-19)24(17-28)31(29,30)22-13-11-21(27)12-14-22/h2-14,20H,15-17H2,1H3
InChIKeyWHRZAOPZFYLUJH-UHFFFAOYSA-N
MW516.89 g/mol
LogP6.36
Rot. Bonds5

About 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine

3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 175408515) has the molecular formula C25H23BrClNO2S and a molecular weight of 516.89 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine
PubChem CID175408515
Molecular FormulaC25H23BrClNO2S
Molecular Weight516.89 g/mol
Exact Mass515.03
IUPAC Name3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCc1ccccc1N1CC(S(=O)(=O)c2ccc(Cl)cc2)=C(c2ccccc2)C(CBr)C1
InChIInChI=1S/C25H23BrClNO2S/c1-18-7-5-6-10-23(18)28-16-20(15-26)25(19-8-3-2-4-9-19)24(17-28)31(29,30)22-13-11-21(27)12-14-22/h2-14,20H,15-17H2,1H3
InChIKeyWHRZAOPZFYLUJH-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 175408517
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907261
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
4-(benzenesulfonyl)-5-phenyl-2-(phenylseleninylmethyl)-2,3-dihydrofuran
CID 10027733
4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
CID 70156577
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 26797077
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372930
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
N-(2-aminoethyl)-4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 70158919

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine (CID 175408515) is 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine is Cc1ccccc1N1CC(S(=O)(=O)c2ccc(Cl)cc2)=C(c2ccccc2)C(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is WHRZAOPZFYLUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClNO2S/c1-18-7-5-6-10-23(18)28-16-20(15-26)25(19-8-3-2-4-9-19)24(17-28)31(29,30)22-13-11-21(27)12-14-22/h2-14,20H,15-17H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine?
3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 516.89 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(4-chlorophenyl)sulfonyl-1-(2-methylphenyl)-4-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 175408515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).