(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C26H23NO6S — CID 25102613

IUPAC(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H23NO6S/c1-17-7-10-20(11-8-17)34(30,31)27-22(19-9-14-23-24(15-19)33-16-32-23)13-12-21(26(28)29)25(27)18-5-3-2-4-6-18/h2-12,14-15,22,25H,13,16H2,1H3,(H,28,29)/t22-,25-/m0/s1
InChIKeyHSDBXJUEYATRLA-DHLKQENFSA-N
MW477.54 g/mol
LogP4.61
Rot. Bonds5

About (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102613) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102613
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H23NO6S/c1-17-7-10-20(11-8-17)34(30,31)27-22(19-9-14-23-24(15-19)33-16-32-23)13-12-21(26(28)29)25(27)18-5-3-2-4-6-18/h2-12,14-15,22,25H,13,16H2,1H3,(H,28,29)/t22-,25-/m0/s1
InChIKeyHSDBXJUEYATRLA-DHLKQENFSA-N
XLogP4.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(4-methoxy-benzenesulfonyl)-propyl-amino]-ethyl}-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10651146
3,4-Dimethoxy-beta-[[(4-methylphenyl)sulfonyl]amino]benzenepropanoic acid
CID 651622
Methyl 3-(1,3-benzodioxol-5-yl)-3-{[(4-methoxyphenyl)sulfonyl]amino}propanoate
CID 3845731
ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610131
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-[2-(phenylmethanesulfonyl-propyl-amino)-ethyl]-pyrrolidine-3-carboxylic acid
CID 10507467
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-fluoro-4-methoxy-phenyl)-1-[2-(phenylmethanesulfonyl-propyl-amino)-ethyl]-pyrrolidine-3-carboxylic acid
CID 10555516
(2R,3R,4S)-1-[2-(Benzenesulfonyl-propyl-amino)-ethyl]-4-benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10745564
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-{2-[propyl-(toluene-4-sulfonyl)-amino]-ethyl}-pyrrolidine-3-carboxylic acid
CID 10817057
(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655922
(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656084
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102604
(2S,6S)-6-(4-fluorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102627

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102613) is (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is HSDBXJUEYATRLA-DHLKQENFSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-17-7-10-20(11-8-17)34(30,31)27-22(19-9-14-23-24(15-19)33-16-32-23)13-12-21(26(28)29)25(27)18-5-3-2-4-6-18/h2-12,14-15,22,25H,13,16H2,1H3,(H,28,29)/t22-,25-/m0/s1.
What are the key properties of (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 477.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).