ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate

C13H26N2O5S — CID 104919615

IUPACethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCNS(=O)(=O)CCNC(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H26N2O5S/c1-6-15-21(18,19)9-8-14-11(16)10(13(3,4)5)12(17)20-7-2/h10,15H,6-9H2,1-5H3,(H,14,16)
InChIKeyQRCZSAZVULNNQE-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.27
Rot. Bonds8

About ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate

ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate (PubChem CID 104919615) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
PubChem CID104919615
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Nameethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCNS(=O)(=O)CCNC(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H26N2O5S/c1-6-15-21(18,19)9-8-14-11(16)10(13(3,4)5)12(17)20-7-2/h10,15H,6-9H2,1-5H3,(H,14,16)
InChIKeyQRCZSAZVULNNQE-UHFFFAOYSA-N
XLogP0.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
2-[3-(2,2-Dimethylbutanoyloxy)propanoylamino]ethanesulfonic acid
CID 58836327
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
CID 42601934
Methyl 1-[({2-[(dimethylamino)sulfonyl]ethyl}amino)carbonyl]cyclopropanecarboxylate
CID 56874430
Ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate
CID 102685098
Ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate
CID 104916694
Ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
2-[3-(Methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoic acid
CID 106341764
3,3-Dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoic acid
CID 106341788
2-[2-(Dimethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
CID 106341871
Ethyl 2-[2-(dimethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
CID 106341880
Ethyl 3,3-dimethyl-2-(2-sulfamoylethylcarbamoyl)butanoate
CID 113534280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate (CID 104919615) is ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate is CCNS(=O)(=O)CCNC(=O)C(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate?
The InChIKey is QRCZSAZVULNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-6-15-21(18,19)9-8-14-11(16)10(13(3,4)5)12(17)20-7-2/h10,15H,6-9H2,1-5H3,(H,14,16).
What are the key properties of ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate has a molecular weight of 322.43 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 104919615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).