ethyl 4-(methylsulfamoylamino)butanoate

C7H16N2O4S — CID 114811587

IUPACethyl 4-(methylsulfamoylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)NC
InChIInChI=1S/C7H16N2O4S/c1-3-13-7(10)5-4-6-9-14(11,12)8-2/h8-9H,3-6H2,1-2H3
InChIKeyZRVMAJFKHPWPMP-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.62
Rot. Bonds7

About ethyl 4-(methylsulfamoylamino)butanoate

ethyl 4-(methylsulfamoylamino)butanoate (PubChem CID 114811587) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 4-(methylsulfamoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(methylsulfamoylamino)butanoate
PubChem CID114811587
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Nameethyl 4-(methylsulfamoylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)NC
InChIInChI=1S/C7H16N2O4S/c1-3-13-7(10)5-4-6-9-14(11,12)8-2/h8-9H,3-6H2,1-2H3
InChIKeyZRVMAJFKHPWPMP-UHFFFAOYSA-N
XLogP-0.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
CID 114811585
Ethyl 4-[(methylsulfonyl)amino]butanoate
CID 53959923
(4-Methoxy-4-oxobutyl)sulfamic acid
CID 87376830
1-Ethoxy-1-oxo-4-(sulfinatoamino)butane
CID 91294709
1-Methoxy-1-oxo-4-(sulfinatoamino)butane
CID 91541700
Tert-butyl 4-(3-aminopropylsulfamoylamino)butanoate
CID 118426392
Ethyl 4-aminobutanoate;ethyl 3-aminopropanoate
CID 158325611
Propan-2-yl 4-aminobutanoate;sulfuric acid
CID 161483834
Ethyl 4-(dimethylsulfamoylamino)butanoate
CID 60433931
Ethyl 4-(diethylsulfamoylamino)butanoate
CID 60713818
Ethyl 4-(dipropylsulfamoylamino)butanoate
CID 60751025
Ethyl 4-[[(3-methoxy-3-oxopropyl)-methylsulfamoyl]amino]butanoate
CID 65683844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methylsulfamoylamino)butanoate?
The IUPAC name of ethyl 4-(methylsulfamoylamino)butanoate (CID 114811587) is ethyl 4-(methylsulfamoylamino)butanoate.
What is the SMILES notation for ethyl 4-(methylsulfamoylamino)butanoate?
The canonical SMILES for ethyl 4-(methylsulfamoylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)NC.
What is the InChIKey of ethyl 4-(methylsulfamoylamino)butanoate?
The InChIKey is ZRVMAJFKHPWPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S/c1-3-13-7(10)5-4-6-9-14(11,12)8-2/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(methylsulfamoylamino)butanoate?
ethyl 4-(methylsulfamoylamino)butanoate has a molecular weight of 224.28 g/mol, XLogP of -0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methylsulfamoylamino)butanoate is sourced from PubChem (CID 114811587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).