(2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C25H21Cl2NO4S — CID 16656001

IUPAC(2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21Cl2NO4S/c1-16-8-10-21(11-9-16)33(31,32)28-23(17-4-2-6-19(26)14-17)13-12-22(25(29)30)24(28)18-5-3-7-20(27)15-18/h2-12,14-15,23-24H,13H2,1H3,(H,29,30)/t23-,24-/m0/s1
InChIKeyQNIFPONIZUCPIS-ZEQRLZLVSA-N
MW502.42 g/mol
LogP6.19
Rot. Bonds5

About (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16656001) has the molecular formula C25H21Cl2NO4S and a molecular weight of 502.42 g/mol. Its IUPAC name is (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID16656001
Molecular FormulaC25H21Cl2NO4S
Molecular Weight502.42 g/mol
Exact Mass501.06
IUPAC Name(2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21Cl2NO4S/c1-16-8-10-21(11-9-16)33(31,32)28-23(17-4-2-6-19(26)14-17)13-12-22(25(29)30)24(28)18-5-3-7-20(27)15-18/h2-12,14-15,23-24H,13H2,1H3,(H,29,30)/t23-,24-/m0/s1
InChIKeyQNIFPONIZUCPIS-ZEQRLZLVSA-N
XLogP6.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16656001) is (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is QNIFPONIZUCPIS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H21Cl2NO4S/c1-16-8-10-21(11-9-16)33(31,32)28-23(17-4-2-6-19(26)14-17)13-12-22(25(29)30)24(28)18-5-3-7-20(27)15-18/h2-12,14-15,23-24H,13H2,1H3,(H,29,30)/t23-,24-/m0/s1.
What are the key properties of (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 502.42 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-bis(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16656001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).