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

C26H22FNO6S — CID 25102774

IUPAC(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22FNO6S/c1-16-2-9-20(10-3-16)35(31,32)28-22(18-6-13-23-24(14-18)34-15-33-23)12-11-21(26(29)30)25(28)17-4-7-19(27)8-5-17/h2-11,13-14,22,25H,12,15H2,1H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyIIIRXRLLJHRPEL-DHLKQENFSA-N
MW495.53 g/mol
LogP4.75
Rot. Bonds5

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

(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102774) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102774
Molecular FormulaC26H22FNO6S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22FNO6S/c1-16-2-9-20(10-3-16)35(31,32)28-22(18-6-13-23-24(14-18)34-15-33-23)12-11-21(26(29)30)25(28)17-4-7-19(27)8-5-17/h2-11,13-14,22,25H,12,15H2,1H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyIIIRXRLLJHRPEL-DHLKQENFSA-N
XLogP4.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102774) is (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is IIIRXRLLJHRPEL-DHLKQENFSA-N. The full InChI is InChI=1S/C26H22FNO6S/c1-16-2-9-20(10-3-16)35(31,32)28-22(18-6-13-23-24(14-18)34-15-33-23)12-11-21(26(29)30)25(28)17-4-7-19(27)8-5-17/h2-11,13-14,22,25H,12,15H2,1H3,(H,29,30)/t22-,25-/m0/s1.
What are the key properties of (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 4.75, 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)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).