3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine

C18H14N4O3S — CID 53311565

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4nonc4c3)c2)cc1
InChIInChI=1S/C18H14N4O3S/c1-26(23,24)14-5-2-11(3-6-14)13-8-15(18(19)20-10-13)12-4-7-16-17(9-12)22-25-21-16/h2-10H,1H3,(H2,19,20)
InChIKeyOWGDTOVENOXMQG-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.94
Rot. Bonds3

About 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine

3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 53311565) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
PubChem CID53311565
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4nonc4c3)c2)cc1
InChIInChI=1S/C18H14N4O3S/c1-26(23,24)14-5-2-11(3-6-14)13-8-15(18(19)20-10-13)12-4-7-16-17(9-12)22-25-21-16/h2-10H,1H3,(H2,19,20)
InChIKeyOWGDTOVENOXMQG-UHFFFAOYSA-N
XLogP2.94
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine (CID 53311565) is 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4nonc4c3)c2)cc1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is OWGDTOVENOXMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-26(23,24)14-5-2-11(3-6-14)13-8-15(18(19)20-10-13)12-4-7-16-17(9-12)22-25-21-16/h2-10H,1H3,(H2,19,20).
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine?
3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 366.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 53311565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).