3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine

C11H16BrN3O2S — CID 22515856

IUPAC3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine
SMILESNc1ncc(Br)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H16BrN3O2S/c12-9-7-10(11(13)14-8-9)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H2,13,14)
InChIKeyHSAJSZWUNZHVLD-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.99
Rot. Bonds2

About 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine

3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine (PubChem CID 22515856) has the molecular formula C11H16BrN3O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine
PubChem CID22515856
Molecular FormulaC11H16BrN3O2S
Molecular Weight334.24 g/mol
Exact Mass333.01
IUPAC Name3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine
SMILESNc1ncc(Br)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H16BrN3O2S/c12-9-7-10(11(13)14-8-9)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H2,13,14)
InChIKeyHSAJSZWUNZHVLD-UHFFFAOYSA-N
XLogP1.99
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine (CID 22515856) is 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine is Nc1ncc(Br)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine?
The InChIKey is HSAJSZWUNZHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S/c12-9-7-10(11(13)14-8-9)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H2,13,14).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine?
3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine has a molecular weight of 334.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-5-bromopyridin-2-amine is sourced from PubChem (CID 22515856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).