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

C12H22N2O4S — CID 106733796

IUPAC3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CCS(=O)(=O)C(C)C)C1=O
InChIInChI=1S/C12H22N2O4S/c1-4-10-12(16)14(6-5-11(15)13-10)7-8-19(17,18)9(2)3/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyMDKNPGFWDAORCC-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.06
Rot. Bonds5

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

3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione (PubChem CID 106733796) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione
PubChem CID106733796
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CCS(=O)(=O)C(C)C)C1=O
InChIInChI=1S/C12H22N2O4S/c1-4-10-12(16)14(6-5-11(15)13-10)7-8-19(17,18)9(2)3/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyMDKNPGFWDAORCC-UHFFFAOYSA-N
XLogP-0.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione
CID 65096322
3-ethyl-1-methyl-1,4-diazepane-2,5-dione
CID 64881885
3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione
CID 64968269
3-ethyl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733546
3-ethyl-6-propan-2-yl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733557
3-ethyl-1-(2-phenylpropyl)-1,4-diazepane-2,5-dione
CID 104592419
3-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64963488
1-tert-butyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64956015
3-ethyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106421910
3-ethyl-1-(1-methoxypropan-2-yl)-1,4-diazepane-2,5-dione
CID 64956728
1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64968026
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione (CID 106733796) is 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(CCS(=O)(=O)C(C)C)C1=O.
What is the InChIKey of 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is MDKNPGFWDAORCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-4-10-12(16)14(6-5-11(15)13-10)7-8-19(17,18)9(2)3/h9-10H,4-8H2,1-3H3,(H,13,15).
What are the key properties of 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione?
3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 290.38 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106733796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).