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

C31H35NO4S — CID 91970633

IUPACmethyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H35NO4S/c1-21-7-11-23(12-8-21)28-20-19-27(30(33)36-6)29(24-13-15-25(16-14-24)31(3,4)5)32(28)37(34,35)26-17-9-22(2)10-18-26/h7-19,28-29H,20H2,1-6H3
InChIKeyRUCMKELAYMKRNL-UHFFFAOYSA-N
MW517.69 g/mol
LogP6.58
Rot. Bonds5

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

methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 91970633) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID91970633
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Namemethyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H35NO4S/c1-21-7-11-23(12-8-21)28-20-19-27(30(33)36-6)29(24-13-15-25(16-14-24)31(3,4)5)32(28)37(34,35)26-17-9-22(2)10-18-26/h7-19,28-29H,20H2,1-6H3
InChIKeyRUCMKELAYMKRNL-UHFFFAOYSA-N
XLogP6.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 91970633) is methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CCC(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is RUCMKELAYMKRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4S/c1-21-7-11-23(12-8-21)28-20-19-27(30(33)36-6)29(24-13-15-25(16-14-24)31(3,4)5)32(28)37(34,35)26-17-9-22(2)10-18-26/h7-19,28-29H,20H2,1-6H3.
What are the key properties of methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 517.69 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 91970633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).