1-(azepan-1-ylsulfonyl)-1,4-diazepane

C11H23N3O2S — CID 28746666

IUPAC1-(azepan-1-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCCNCC1
InChIInChI=1S/C11H23N3O2S/c15-17(16,13-8-3-1-2-4-9-13)14-10-5-6-12-7-11-14/h12H,1-11H2
InChIKeyRINJTAJRNFRJPC-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.40
Rot. Bonds2

About 1-(azepan-1-ylsulfonyl)-1,4-diazepane

1-(azepan-1-ylsulfonyl)-1,4-diazepane (PubChem CID 28746666) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-1,4-diazepane
PubChem CID28746666
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name1-(azepan-1-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCCNCC1
InChIInChI=1S/C11H23N3O2S/c15-17(16,13-8-3-1-2-4-9-13)14-10-5-6-12-7-11-14/h12H,1-11H2
InChIKeyRINJTAJRNFRJPC-UHFFFAOYSA-N
XLogP0.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-1,4-diazepane (CID 28746666) is 1-(azepan-1-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-1,4-diazepane is O=S(=O)(N1CCCCCC1)N1CCCNCC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-1,4-diazepane?
The InChIKey is RINJTAJRNFRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c15-17(16,13-8-3-1-2-4-9-13)14-10-5-6-12-7-11-14/h12H,1-11H2.
What are the key properties of 1-(azepan-1-ylsulfonyl)-1,4-diazepane?
1-(azepan-1-ylsulfonyl)-1,4-diazepane has a molecular weight of 261.39 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 28746666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).