(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C30H33NO5S — CID 155550478

IUPAC(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H33NO5S/c1-20-6-16-25(17-7-20)37(34,35)31-27(21-10-14-24(36-5)15-11-21)19-18-26(29(32)33)28(31)22-8-12-23(13-9-22)30(2,3)4/h6-18,27-28H,19H2,1-5H3,(H,32,33)/t27-,28-/m0/s1
InChIKeyYNCXIIGLGTVCPA-NSOVKSMOSA-N
MW519.66 g/mol
LogP6.19
Rot. Bonds6

About (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155550478) has the molecular formula C30H33NO5S and a molecular weight of 519.66 g/mol. Its IUPAC name is (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155550478
Molecular FormulaC30H33NO5S
Molecular Weight519.66 g/mol
Exact Mass519.21
IUPAC Name(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H33NO5S/c1-20-6-16-25(17-7-20)37(34,35)31-27(21-10-14-24(36-5)15-11-21)19-18-26(29(32)33)28(31)22-8-12-23(13-9-22)30(2,3)4/h6-18,27-28H,19H2,1-5H3,(H,32,33)/t27-,28-/m0/s1
InChIKeyYNCXIIGLGTVCPA-NSOVKSMOSA-N
XLogP6.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,6R)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70789463
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155552494
(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656170
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655835
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102629
(2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155515257
(2S,6S)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102724
(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155559578
(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155561065
5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 91970631
ethyl (2S,6S)-6-ethyl-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610202

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155550478) is (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is YNCXIIGLGTVCPA-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H33NO5S/c1-20-6-16-25(17-7-20)37(34,35)31-27(21-10-14-24(36-5)15-11-21)19-18-26(29(32)33)28(31)22-8-12-23(13-9-22)30(2,3)4/h6-18,27-28H,19H2,1-5H3,(H,32,33)/t27-,28-/m0/s1.
What are the key properties of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 519.66 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155550478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).