2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide

C11H18N2O6S2 — CID 90885046

IUPAC2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide
SMILESCCS(=O)(=O)C(=CC(C)=C(C(N)=O)S(=O)(=O)CC)C(N)=O
InChIInChI=1S/C11H18N2O6S2/c1-4-20(16,17)8(10(12)14)6-7(3)9(11(13)15)21(18,19)5-2/h6H,4-5H2,1-3H3,(H2,12,14)(H2,13,15)
InChIKeyQCUWOXMITPXGFP-UHFFFAOYSA-N
MW338.41 g/mol
LogP-1.02
Rot. Bonds7

About 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide

2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide (PubChem CID 90885046) has the molecular formula C11H18N2O6S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide.

Molecular Properties

Compound Name2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide
PubChem CID90885046
Molecular FormulaC11H18N2O6S2
Molecular Weight338.41 g/mol
Exact Mass338.06
IUPAC Name2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide
SMILESCCS(=O)(=O)C(=CC(C)=C(C(N)=O)S(=O)(=O)CC)C(N)=O
InChIInChI=1S/C11H18N2O6S2/c1-4-20(16,17)8(10(12)14)6-7(3)9(11(13)15)21(18,19)5-2/h6H,4-5H2,1-3H3,(H2,12,14)(H2,13,15)
InChIKeyQCUWOXMITPXGFP-UHFFFAOYSA-N
XLogP-1.02
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-ethylsulfonylpent-3-en-2-one
CID 59172310
ethanesulfonic acid;urea
CID 159375044
2-methylpent-2-enamide
CID 66895957
4-aminohex-3-en-2-one
CID 57357968
4-amino-2-methylhex-2-enamide
CID 73453875
2-methyl-4-methylidenehex-2-enamide
CID 123970755
2,4-dimethylhepta-2,4-dienamide
CID 90684610
prop-2-enylsulfonylformamide
CID 87300563
2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
(E)-5-ethyl-2-methylhept-2-enamide
CID 140867486
bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
CID 19069947
4-amino-N-ethyl-2-oxopent-3-ene-1-sulfonamide
CID 86742149

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide?
The IUPAC name of 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide (CID 90885046) is 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide.
What is the SMILES notation for 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide?
The canonical SMILES for 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide is CCS(=O)(=O)C(=CC(C)=C(C(N)=O)S(=O)(=O)CC)C(N)=O.
What is the InChIKey of 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide?
The InChIKey is QCUWOXMITPXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S2/c1-4-20(16,17)8(10(12)14)6-7(3)9(11(13)15)21(18,19)5-2/h6H,4-5H2,1-3H3,(H2,12,14)(H2,13,15).
What are the key properties of 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide?
2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide has a molecular weight of 338.41 g/mol, XLogP of -1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(ethylsulfonyl)-3-methylhexa-2,4-dienediamide is sourced from PubChem (CID 90885046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).