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

C28H28ClNO4S — CID 25102637

IUPAC(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-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(C(C)C)cc2)cc1
InChIInChI=1S/C28H28ClNO4S/c1-18(2)20-6-8-21(9-7-20)26-17-16-25(28(31)32)27(22-10-12-23(29)13-11-22)30(26)35(33,34)24-14-4-19(3)5-15-24/h4-16,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1
InChIKeyFFCMCWSWEYCDNZ-SVBPBHIXSA-N
MW510.06 g/mol
LogP6.66
Rot. Bonds6

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

(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102637) has the molecular formula C28H28ClNO4S and a molecular weight of 510.06 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102637
Molecular FormulaC28H28ClNO4S
Molecular Weight510.06 g/mol
Exact Mass509.14
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-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(C(C)C)cc2)cc1
InChIInChI=1S/C28H28ClNO4S/c1-18(2)20-6-8-21(9-7-20)26-17-16-25(28(31)32)27(22-10-12-23(29)13-11-22)30(26)35(33,34)24-14-4-19(3)5-15-24/h4-16,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1
InChIKeyFFCMCWSWEYCDNZ-SVBPBHIXSA-N
XLogP6.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 56.66
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)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102637) is (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-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(C(C)C)cc2)cc1.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is FFCMCWSWEYCDNZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H28ClNO4S/c1-18(2)20-6-8-21(9-7-20)26-17-16-25(28(31)32)27(22-10-12-23(29)13-11-22)30(26)35(33,34)24-14-4-19(3)5-15-24/h4-16,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1.
What are the key properties of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 510.06 g/mol, XLogP of 6.66, 6 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)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).