butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate

C13H17NO4S — CID 6433840

IUPACbutan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C13H17NO4S/c1-3-10(2)18-13(15)9-8-11-6-4-5-7-12(11)19(14,16)17/h4-10H,3H2,1-2H3,(H2,14,16,17)/b9-8+
InChIKeyLXGXOWLHEUZAIW-CMDGGOBGSA-N
MW283.35 g/mol
LogP1.69
Rot. Bonds5

About butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate

butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (PubChem CID 6433840) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
PubChem CID6433840
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namebutan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C13H17NO4S/c1-3-10(2)18-13(15)9-8-11-6-4-5-7-12(11)19(14,16)17/h4-10H,3H2,1-2H3,(H2,14,16,17)/b9-8+
InChIKeyLXGXOWLHEUZAIW-CMDGGOBGSA-N
XLogP1.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The IUPAC name of butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (CID 6433840) is butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.
What is the SMILES notation for butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The canonical SMILES for butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is CCC(C)OC(=O)/C=C/c1ccccc1S(N)(=O)=O.
What is the InChIKey of butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The InChIKey is LXGXOWLHEUZAIW-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-10(2)18-13(15)9-8-11-6-4-5-7-12(11)19(14,16)17/h4-10H,3H2,1-2H3,(H2,14,16,17)/b9-8+.
What are the key properties of butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate has a molecular weight of 283.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is sourced from PubChem (CID 6433840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).