4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid

C15H16N2O6S — CID 19856709

IUPAC4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3c2ONO3)C(S(C)(=O)=O)=C(C)N1
InChIInChI=1S/C15H16N2O6S/c1-7-11(15(18)19)12(14(8(2)16-7)24(3,20)21)9-5-4-6-10-13(9)23-17-22-10/h4-6,12,16-17H,1-3H3,(H,18,19)
InChIKeyXPKISBNTVARCIS-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.20
Rot. Bonds3

About 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid

4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856709) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856709
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3c2ONO3)C(S(C)(=O)=O)=C(C)N1
InChIInChI=1S/C15H16N2O6S/c1-7-11(15(18)19)12(14(8(2)16-7)24(3,20)21)9-5-4-6-10-13(9)23-17-22-10/h4-6,12,16-17H,1-3H3,(H,18,19)
InChIKeyXPKISBNTVARCIS-UHFFFAOYSA-N
XLogP1.20
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid (CID 19856709) is 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc3c2ONO3)C(S(C)(=O)=O)=C(C)N1.
What is the InChIKey of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is XPKISBNTVARCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-7-11(15(18)19)12(14(8(2)16-7)24(3,20)21)9-5-4-6-10-13(9)23-17-22-10/h4-6,12,16-17H,1-3H3,(H,18,19).
What are the key properties of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).