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

C25H20Cl3NO4S — CID 25102633

IUPAC(2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H20Cl3NO4S/c1-15-2-9-19(10-3-15)34(32,33)29-23(17-6-12-21(27)22(28)14-17)13-11-20(25(30)31)24(29)16-4-7-18(26)8-5-16/h2-12,14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyICBJLKWXHKHTJB-ZEQRLZLVSA-N
MW536.86 g/mol
LogP6.84
Rot. Bonds5

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

(2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102633) has the molecular formula C25H20Cl3NO4S and a molecular weight of 536.86 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102633
Molecular FormulaC25H20Cl3NO4S
Molecular Weight536.86 g/mol
Exact Mass535.02
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H20Cl3NO4S/c1-15-2-9-19(10-3-15)34(32,33)29-23(17-6-12-21(27)22(28)14-17)13-11-20(25(30)31)24(29)16-4-7-18(26)8-5-16/h2-12,14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyICBJLKWXHKHTJB-ZEQRLZLVSA-N
XLogP6.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102633) is (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is ICBJLKWXHKHTJB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H20Cl3NO4S/c1-15-2-9-19(10-3-15)34(32,33)29-23(17-6-12-21(27)22(28)14-17)13-11-20(25(30)31)24(29)16-4-7-18(26)8-5-16/h2-12,14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1.
What are the key properties of (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 536.86 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).