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

C28H28ClNO7S — CID 25102634

IUPAC(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28ClNO7S/c1-17-5-11-21(12-6-17)38(33,34)30-23(19-15-24(35-2)27(37-4)25(16-19)36-3)14-13-22(28(31)32)26(30)18-7-9-20(29)10-8-18/h5-13,15-16,23,26H,14H2,1-4H3,(H,31,32)/t23-,26-/m0/s1
InChIKeyPRKFUHFQCDGDDE-OZXSUGGESA-N
MW558.05 g/mol
LogP5.56
Rot. Bonds8

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

(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102634) has the molecular formula C28H28ClNO7S and a molecular weight of 558.05 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102634
Molecular FormulaC28H28ClNO7S
Molecular Weight558.05 g/mol
Exact Mass557.13
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28ClNO7S/c1-17-5-11-21(12-6-17)38(33,34)30-23(19-15-24(35-2)27(37-4)25(16-19)36-3)14-13-22(28(31)32)26(30)18-7-9-20(29)10-8-18/h5-13,15-16,23,26H,14H2,1-4H3,(H,31,32)/t23-,26-/m0/s1
InChIKeyPRKFUHFQCDGDDE-OZXSUGGESA-N
XLogP5.56
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.05
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102634) is (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is PRKFUHFQCDGDDE-OZXSUGGESA-N. The full InChI is InChI=1S/C28H28ClNO7S/c1-17-5-11-21(12-6-17)38(33,34)30-23(19-15-24(35-2)27(37-4)25(16-19)36-3)14-13-22(28(31)32)26(30)18-7-9-20(29)10-8-18/h5-13,15-16,23,26H,14H2,1-4H3,(H,31,32)/t23-,26-/m0/s1.
What are the key properties of (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 558.05 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).