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

C25H21Cl2NO4S — CID 16656173

IUPAC(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2NO4S/c1-16-5-2-3-8-23(16)33(31,32)28-22(17-9-11-19(26)12-10-17)14-13-21(25(29)30)24(28)18-6-4-7-20(27)15-18/h2-13,15,22,24H,14H2,1H3,(H,29,30)/t22-,24-/m0/s1
InChIKeyAQBGQCQTFVOOMP-UPVQGACJSA-N
MW502.42 g/mol
LogP6.19
Rot. Bonds5

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

(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16656173) has the molecular formula C25H21Cl2NO4S and a molecular weight of 502.42 g/mol. Its IUPAC name is (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID16656173
Molecular FormulaC25H21Cl2NO4S
Molecular Weight502.42 g/mol
Exact Mass501.06
IUPAC Name(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2NO4S/c1-16-5-2-3-8-23(16)33(31,32)28-22(17-9-11-19(26)12-10-17)14-13-21(25(29)30)24(28)18-6-4-7-20(27)15-18/h2-13,15,22,24H,14H2,1H3,(H,29,30)/t22-,24-/m0/s1
InChIKeyAQBGQCQTFVOOMP-UPVQGACJSA-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)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16656173) is (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is AQBGQCQTFVOOMP-UPVQGACJSA-N. The full InChI is InChI=1S/C25H21Cl2NO4S/c1-16-5-2-3-8-23(16)33(31,32)28-22(17-9-11-19(26)12-10-17)14-13-21(25(29)30)24(28)18-6-4-7-20(27)15-18/h2-13,15,22,24H,14H2,1H3,(H,29,30)/t22-,24-/m0/s1.
What are the key properties of (2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-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)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16656173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).