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

C26H23Cl2NO4S — CID 58360988

IUPACmethyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H23Cl2NO4S/c1-17-6-3-4-9-24(17)34(31,32)29-23(18-10-12-20(27)13-11-18)15-14-22(26(30)33-2)25(29)19-7-5-8-21(28)16-19/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/m0/s1
InChIKeyCIOCKQGNQBYSFY-ZCYQVOJMSA-N
MW516.45 g/mol
LogP6.28
Rot. Bonds5

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

methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 58360988) has the molecular formula C26H23Cl2NO4S and a molecular weight of 516.45 g/mol. Its IUPAC name is methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID58360988
Molecular FormulaC26H23Cl2NO4S
Molecular Weight516.45 g/mol
Exact Mass515.07
IUPAC Namemethyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H23Cl2NO4S/c1-17-6-3-4-9-24(17)34(31,32)29-23(18-10-12-20(27)13-11-18)15-14-22(26(30)33-2)25(29)19-7-5-8-21(28)16-19/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/m0/s1
InChIKeyCIOCKQGNQBYSFY-ZCYQVOJMSA-N
XLogP6.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 58360988) is methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is CIOCKQGNQBYSFY-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H23Cl2NO4S/c1-17-6-3-4-9-24(17)34(31,32)29-23(18-10-12-20(27)13-11-18)15-14-22(26(30)33-2)25(29)19-7-5-8-21(28)16-19/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 516.45 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 58360988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).