6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine

C12H13N3O2S2 — CID 79826303

IUPAC6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine
SMILESCS(=O)(=O)c1ccc(Sc2ccc(N)c(N)n2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-19(16,17)9-4-2-8(3-5-9)18-11-7-6-10(13)12(14)15-11/h2-7H,13H2,1H3,(H2,14,15)
InChIKeyXJWLHTAQKDOIAI-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.80
Rot. Bonds3

About 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine

6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine (PubChem CID 79826303) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine
PubChem CID79826303
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine
SMILESCS(=O)(=O)c1ccc(Sc2ccc(N)c(N)n2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-19(16,17)9-4-2-8(3-5-9)18-11-7-6-10(13)12(14)15-11/h2-7H,13H2,1H3,(H2,14,15)
InChIKeyXJWLHTAQKDOIAI-UHFFFAOYSA-N
XLogP1.80
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine?
The IUPAC name of 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine (CID 79826303) is 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine?
The canonical SMILES for 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine is CS(=O)(=O)c1ccc(Sc2ccc(N)c(N)n2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine?
The InChIKey is XJWLHTAQKDOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-19(16,17)9-4-2-8(3-5-9)18-11-7-6-10(13)12(14)15-11/h2-7H,13H2,1H3,(H2,14,15).
What are the key properties of 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine?
6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine has a molecular weight of 295.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)sulfanylpyridine-2,3-diamine is sourced from PubChem (CID 79826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).