1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride

C8H20Cl2N2O2S — CID 67247969

IUPAC1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride
SMILESCS(=O)(=O)CCN1CCCNCC1.Cl.Cl
InChIInChI=1S/C8H18N2O2S.2ClH/c1-13(11,12)8-7-10-5-2-3-9-4-6-10;;/h9H,2-8H2,1H3;2*1H
InChIKeyDENOGQULTAFOGJ-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.17
Rot. Bonds3

About 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride

1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride (PubChem CID 67247969) has the molecular formula C8H20Cl2N2O2S and a molecular weight of 279.23 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride
PubChem CID67247969
Molecular FormulaC8H20Cl2N2O2S
Molecular Weight279.23 g/mol
Exact Mass278.06
IUPAC Name1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride
SMILESCS(=O)(=O)CCN1CCCNCC1.Cl.Cl
InChIInChI=1S/C8H18N2O2S.2ClH/c1-13(11,12)8-7-10-5-2-3-9-4-6-10;;/h9H,2-8H2,1H3;2*1H
InChIKeyDENOGQULTAFOGJ-UHFFFAOYSA-N
XLogP0.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride?
The IUPAC name of 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride (CID 67247969) is 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride?
The canonical SMILES for 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride is CS(=O)(=O)CCN1CCCNCC1.Cl.Cl.
What is the InChIKey of 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride?
The InChIKey is DENOGQULTAFOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S.2ClH/c1-13(11,12)8-7-10-5-2-3-9-4-6-10;;/h9H,2-8H2,1H3;2*1H.
What are the key properties of 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride?
1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride has a molecular weight of 279.23 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-1,4-diazepane;dihydrochloride is sourced from PubChem (CID 67247969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).