prop-2-enoylsulfamoyl propanoate

C6H9NO5S — CID 174441844

IUPACprop-2-enoylsulfamoyl propanoate
SMILESC=CC(=O)NS(=O)(=O)OC(=O)CC
InChIInChI=1S/C6H9NO5S/c1-3-5(8)7-13(10,11)12-6(9)4-2/h3H,1,4H2,2H3,(H,7,8)
InChIKeyDCERNIQCWITLFC-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.51
Rot. Bonds4

About prop-2-enoylsulfamoyl propanoate

prop-2-enoylsulfamoyl propanoate (PubChem CID 174441844) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is prop-2-enoylsulfamoyl propanoate.

Molecular Properties

Compound Nameprop-2-enoylsulfamoyl propanoate
PubChem CID174441844
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Nameprop-2-enoylsulfamoyl propanoate
SMILESC=CC(=O)NS(=O)(=O)OC(=O)CC
InChIInChI=1S/C6H9NO5S/c1-3-5(8)7-13(10,11)12-6(9)4-2/h3H,1,4H2,2H3,(H,7,8)
InChIKeyDCERNIQCWITLFC-UHFFFAOYSA-N
XLogP-0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enoylsulfamoyl propanoate 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

ethenylsulfonyl propanoate
CID 174963868
prop-1-enyl N-prop-2-enoylsulfamate
CID 174424200
azane;2-methylpropyl N-prop-2-enoylsulfamate
CID 174864475
N-butylsulfonylprop-2-enamide
CID 130339621
N-(propylsulfamoyl)prop-2-enamide
CID 154223157
1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate
CID 87378455
methyl prop-2-enoate;sulfuric acid
CID 174506127
[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate
CID 141450045
buta-1,3-dien-2-yl propanoate
CID 89118213
ethyl propanoate;methanesulfonic acid
CID 159764839
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656

Frequently Asked Questions

What is the IUPAC name of prop-2-enoylsulfamoyl propanoate?
The IUPAC name of prop-2-enoylsulfamoyl propanoate (CID 174441844) is prop-2-enoylsulfamoyl propanoate.
What is the SMILES notation for prop-2-enoylsulfamoyl propanoate?
The canonical SMILES for prop-2-enoylsulfamoyl propanoate is C=CC(=O)NS(=O)(=O)OC(=O)CC.
What is the InChIKey of prop-2-enoylsulfamoyl propanoate?
The InChIKey is DCERNIQCWITLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c1-3-5(8)7-13(10,11)12-6(9)4-2/h3H,1,4H2,2H3,(H,7,8).
What are the key properties of prop-2-enoylsulfamoyl propanoate?
prop-2-enoylsulfamoyl propanoate has a molecular weight of 207.21 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoylsulfamoyl propanoate is sourced from PubChem (CID 174441844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).