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

C12H15NO4S — CID 6433838

IUPACpropan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-9(2)17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-9H,1-2H3,(H2,13,15,16)/b8-7+
InChIKeyKYEJWXHRPBOCNJ-BQYQJAHWSA-N
MW269.32 g/mol
LogP1.30
Rot. Bonds4

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

propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (PubChem CID 6433838) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
PubChem CID6433838
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namepropan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-9(2)17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-9H,1-2H3,(H2,13,15,16)/b8-7+
InChIKeyKYEJWXHRPBOCNJ-BQYQJAHWSA-N
XLogP1.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (CID 6433838) is propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is CC(C)OC(=O)/C=C/c1ccccc1S(N)(=O)=O.
What is the InChIKey of propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The InChIKey is KYEJWXHRPBOCNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-9H,1-2H3,(H2,13,15,16)/b8-7+.
What are the key properties of propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate has a molecular weight of 269.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is sourced from PubChem (CID 6433838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).