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

C30H34BrNO2S — CID 91970631

IUPAC5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1ccc(C2CC=C(CBr)C(c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H34BrNO2S/c1-21-6-10-23(11-7-21)28-19-14-25(20-31)29(24-12-15-26(16-13-24)30(3,4)5)32(28)35(33,34)27-17-8-22(2)9-18-27/h6-18,28-29H,19-20H2,1-5H3
InChIKeyXAQPUAJCGPRLQN-UHFFFAOYSA-N
MW552.58 g/mol
LogP7.80
Rot. Bonds5

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

5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 91970631) has the molecular formula C30H34BrNO2S and a molecular weight of 552.58 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID91970631
Molecular FormulaC30H34BrNO2S
Molecular Weight552.58 g/mol
Exact Mass551.15
IUPAC Name5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1ccc(C2CC=C(CBr)C(c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H34BrNO2S/c1-21-6-10-23(11-7-21)28-19-14-25(20-31)29(24-12-15-26(16-13-24)30(3,4)5)32(28)35(33,34)27-17-8-22(2)9-18-27/h6-18,28-29H,19-20H2,1-5H3
InChIKeyXAQPUAJCGPRLQN-UHFFFAOYSA-N
XLogP7.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,6R)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70789463
(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155550478
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102629
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655835
(2S,6S)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102724
(2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155515257
(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155561065
(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656526

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine (CID 91970631) is 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine is Cc1ccc(C2CC=C(CBr)C(c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is XAQPUAJCGPRLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrNO2S/c1-21-6-10-23(11-7-21)28-19-14-25(20-31)29(24-12-15-26(16-13-24)30(3,4)5)32(28)35(33,34)27-17-8-22(2)9-18-27/h6-18,28-29H,19-20H2,1-5H3.
What are the key properties of 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine?
5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 552.58 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 91970631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).