1-(1H-imidazol-5-ylsulfonyl)azepane

C9H15N3O2S — CID 3235988

IUPAC1-(1H-imidazol-5-ylsulfonyl)azepane
SMILESO=S(=O)(c1cnc[nH]1)N1CCCCCC1
InChIInChI=1S/C9H15N3O2S/c13-15(14,9-7-10-8-11-9)12-5-3-1-2-4-6-12/h7-8H,1-6H2,(H,10,11)
InChIKeyUKPRZQMYJGQURM-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.97
Rot. Bonds2

About 1-(1H-imidazol-5-ylsulfonyl)azepane

1-(1H-imidazol-5-ylsulfonyl)azepane (PubChem CID 3235988) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylsulfonyl)azepane.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylsulfonyl)azepane
PubChem CID3235988
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-(1H-imidazol-5-ylsulfonyl)azepane
SMILESO=S(=O)(c1cnc[nH]1)N1CCCCCC1
InChIInChI=1S/C9H15N3O2S/c13-15(14,9-7-10-8-11-9)12-5-3-1-2-4-6-12/h7-8H,1-6H2,(H,10,11)
InChIKeyUKPRZQMYJGQURM-UHFFFAOYSA-N
XLogP0.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)azepane?
The IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)azepane (CID 3235988) is 1-(1H-imidazol-5-ylsulfonyl)azepane.
What is the SMILES notation for 1-(1H-imidazol-5-ylsulfonyl)azepane?
The canonical SMILES for 1-(1H-imidazol-5-ylsulfonyl)azepane is O=S(=O)(c1cnc[nH]1)N1CCCCCC1.
What is the InChIKey of 1-(1H-imidazol-5-ylsulfonyl)azepane?
The InChIKey is UKPRZQMYJGQURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c13-15(14,9-7-10-8-11-9)12-5-3-1-2-4-6-12/h7-8H,1-6H2,(H,10,11).
What are the key properties of 1-(1H-imidazol-5-ylsulfonyl)azepane?
1-(1H-imidazol-5-ylsulfonyl)azepane has a molecular weight of 229.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylsulfonyl)azepane is sourced from PubChem (CID 3235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).