methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate

C25H20Cl3NO3S — CID 143934278

IUPACmethyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(c2cccc(Cl)c2)N(S(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C25H20Cl3NO3S/c1-32-25(30)22-12-13-23(16-4-2-6-19(27)14-16)29(24(22)17-5-3-7-20(28)15-17)33(31)21-10-8-18(26)9-11-21/h2-12,14-15,23-24H,13H2,1H3
InChIKeyZWXUJVLSGRBGQQ-UHFFFAOYSA-N
MW520.87 g/mol
LogP6.96
Rot. Bonds5

About methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate

methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 143934278) has the molecular formula C25H20Cl3NO3S and a molecular weight of 520.87 g/mol. Its IUPAC name is methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID143934278
Molecular FormulaC25H20Cl3NO3S
Molecular Weight520.87 g/mol
Exact Mass519.02
IUPAC Namemethyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(c2cccc(Cl)c2)N(S(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C25H20Cl3NO3S/c1-32-25(30)22-12-13-23(16-4-2-6-19(27)14-16)29(24(22)17-5-3-7-20(28)15-17)33(31)21-10-8-18(26)9-11-21/h2-12,14-15,23-24H,13H2,1H3
InChIKeyZWXUJVLSGRBGQQ-UHFFFAOYSA-N
XLogP6.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 143934278) is methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CCC(c2cccc(Cl)c2)N(S(=O)c2ccc(Cl)cc2)C1c1cccc(Cl)c1.
What is the InChIKey of methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is ZWXUJVLSGRBGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3NO3S/c1-32-25(30)22-12-13-23(16-4-2-6-19(27)14-16)29(24(22)17-5-3-7-20(28)15-17)33(31)21-10-8-18(26)9-11-21/h2-12,14-15,23-24H,13H2,1H3.
What are the key properties of methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 520.87 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(3-chlorophenyl)-1-(4-chlorophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 143934278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).