3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione

C12H22N2O4S — CID 65096322

IUPAC3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CCCS(=O)(=O)CC)C1=O
InChIInChI=1S/C12H22N2O4S/c1-3-10-12(16)14(8-6-11(15)13-10)7-5-9-19(17,18)4-2/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyLVMDUINDAJCQJG-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.06
Rot. Bonds6

About 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione

3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 65096322) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione
PubChem CID65096322
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CCCS(=O)(=O)CC)C1=O
InChIInChI=1S/C12H22N2O4S/c1-3-10-12(16)14(8-6-11(15)13-10)7-5-9-19(17,18)4-2/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyLVMDUINDAJCQJG-UHFFFAOYSA-N
XLogP-0.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione (CID 65096322) is 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(CCCS(=O)(=O)CC)C1=O.
What is the InChIKey of 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is LVMDUINDAJCQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-3-10-12(16)14(8-6-11(15)13-10)7-5-9-19(17,18)4-2/h10H,3-9H2,1-2H3,(H,13,15).
What are the key properties of 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione?
3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 290.38 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 65096322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).