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

C28H28ClNO7S — CID 73299407

IUPAC6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cc(C2CC=C(C(=O)O)C(c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28ClNO7S/c1-17-8-10-21(11-9-17)38(33,34)30-23(19-15-24(35-2)27(37-4)25(16-19)36-3)13-12-22(28(31)32)26(30)18-6-5-7-20(29)14-18/h5-12,14-16,23,26H,13H2,1-4H3,(H,31,32)
InChIKeyBMKQNCIFFMNOLI-UHFFFAOYSA-N
MW558.05 g/mol
LogP5.56
Rot. Bonds8

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

6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 73299407) has the molecular formula C28H28ClNO7S and a molecular weight of 558.05 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID73299407
Molecular FormulaC28H28ClNO7S
Molecular Weight558.05 g/mol
Exact Mass557.13
IUPAC Name6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cc(C2CC=C(C(=O)O)C(c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28ClNO7S/c1-17-8-10-21(11-9-17)38(33,34)30-23(19-15-24(35-2)27(37-4)25(16-19)36-3)13-12-22(28(31)32)26(30)18-6-5-7-20(29)14-18/h5-12,14-16,23,26H,13H2,1-4H3,(H,31,32)
InChIKeyBMKQNCIFFMNOLI-UHFFFAOYSA-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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Related Compounds

(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656526
(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656170
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656253
(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155561065
(2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155552494
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656525
(2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155515257
(2S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58360984
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655835
(2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155556896
(2S,6S)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102724

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 73299407) is 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1cc(C2CC=C(C(=O)O)C(c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is BMKQNCIFFMNOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO7S/c1-17-8-10-21(11-9-17)38(33,34)30-23(19-15-24(35-2)27(37-4)25(16-19)36-3)13-12-22(28(31)32)26(30)18-6-5-7-20(29)14-18/h5-12,14-16,23,26H,13H2,1-4H3,(H,31,32).
What are the key properties of 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
6-(3-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 6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 73299407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).