methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate

C14H17NO4S — CID 102471626

IUPACmethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
SMILESC=CCN(/C=C/C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO4S/c1-4-10-15(11-9-14(16)19-3)20(17,18)13-7-5-12(2)6-8-13/h4-9,11H,1,10H2,2-3H3/b11-9+
InChIKeyPPTOANXXRWVQJG-PKNBQFBNSA-N
MW295.36 g/mol
LogP1.86
Rot. Bonds6

About methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate

methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate (PubChem CID 102471626) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
PubChem CID102471626
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
SMILESC=CCN(/C=C/C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO4S/c1-4-10-15(11-9-14(16)19-3)20(17,18)13-7-5-12(2)6-8-13/h4-9,11H,1,10H2,2-3H3/b11-9+
InChIKeyPPTOANXXRWVQJG-PKNBQFBNSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]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 methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate (CID 102471626) is methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate is C=CCN(/C=C/C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate?
The InChIKey is PPTOANXXRWVQJG-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-10-15(11-9-14(16)19-3)20(17,18)13-7-5-12(2)6-8-13/h4-9,11H,1,10H2,2-3H3/b11-9+.
What are the key properties of methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate?
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate has a molecular weight of 295.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate is sourced from PubChem (CID 102471626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).