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

C25H20Cl3NO4S — CID 16656471

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

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

(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16656471) has the molecular formula C25H20Cl3NO4S and a molecular weight of 536.86 g/mol. Its IUPAC name is (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID16656471
Molecular FormulaC25H20Cl3NO4S
Molecular Weight536.86 g/mol
Exact Mass535.02
IUPAC Name(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-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]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H20Cl3NO4S/c1-15-5-8-19(9-6-15)34(32,33)29-23(16-7-11-21(27)22(28)14-16)12-10-20(25(30)31)24(29)17-3-2-4-18(26)13-17/h2-11,13-14,23-24H,12H2,1H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyHKTHGWFQFRLVQC-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-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16656471) is (2S,6S)-6-(3-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-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(3-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](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is HKTHGWFQFRLVQC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H20Cl3NO4S/c1-15-5-8-19(9-6-15)34(32,33)29-23(16-7-11-21(27)22(28)14-16)12-10-20(25(30)31)24(29)17-3-2-4-18(26)13-17/h2-11,13-14,23-24H,12H2,1H3,(H,30,31)/t23-,24-/m0/s1.
What are the key properties of (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(3-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-(3-chlorophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16656471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).