methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate

C11H13NO4S — CID 103233941

IUPACmethyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO4S/c1-16-11(13)7-8-12-9-3-5-10(6-4-9)17(2,14)15/h3-8,12H,1-2H3/b8-7+
InChIKeyIBAWVAPMLIYFGD-BQYQJAHWSA-N
MW255.30 g/mol
LogP1.19
Rot. Bonds4

About methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate

methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate (PubChem CID 103233941) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
PubChem CID103233941
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Namemethyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO4S/c1-16-11(13)7-8-12-9-3-5-10(6-4-9)17(2,14)15/h3-8,12H,1-2H3/b8-7+
InChIKeyIBAWVAPMLIYFGD-BQYQJAHWSA-N
XLogP1.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(4-methylsulfonylanilino)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

Related Compounds

methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
CID 26457725
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
CID 122514411
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
CID 116919137

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate (CID 103233941) is methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate is COC(=O)/C=C/Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate?
The InChIKey is IBAWVAPMLIYFGD-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-11(13)7-8-12-9-3-5-10(6-4-9)17(2,14)15/h3-8,12H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate?
methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate has a molecular weight of 255.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate is sourced from PubChem (CID 103233941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).