1-(2-ethylsulfonylethyl)-1,4-diazepane

C9H20N2O2S — CID 43807330

IUPAC1-(2-ethylsulfonylethyl)-1,4-diazepane
SMILESCCS(=O)(=O)CCN1CCCNCC1
InChIInChI=1S/C9H20N2O2S/c1-2-14(12,13)9-8-11-6-3-4-10-5-7-11/h10H,2-9H2,1H3
InChIKeyQNDNVJXFVNHACE-UHFFFAOYSA-N
MW220.34 g/mol
LogP-0.28
Rot. Bonds4

About 1-(2-ethylsulfonylethyl)-1,4-diazepane

1-(2-ethylsulfonylethyl)-1,4-diazepane (PubChem CID 43807330) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-1,4-diazepane
PubChem CID43807330
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name1-(2-ethylsulfonylethyl)-1,4-diazepane
SMILESCCS(=O)(=O)CCN1CCCNCC1
InChIInChI=1S/C9H20N2O2S/c1-2-14(12,13)9-8-11-6-3-4-10-5-7-11/h10H,2-9H2,1H3
InChIKeyQNDNVJXFVNHACE-UHFFFAOYSA-N
XLogP-0.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-1,4-diazepane?
The IUPAC name of 1-(2-ethylsulfonylethyl)-1,4-diazepane (CID 43807330) is 1-(2-ethylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-1,4-diazepane is CCS(=O)(=O)CCN1CCCNCC1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-1,4-diazepane?
The InChIKey is QNDNVJXFVNHACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-2-14(12,13)9-8-11-6-3-4-10-5-7-11/h10H,2-9H2,1H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-1,4-diazepane?
1-(2-ethylsulfonylethyl)-1,4-diazepane has a molecular weight of 220.34 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 43807330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).