ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate

C13H17NO4S — CID 103233948

IUPACethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(S(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C13H17NO4S/c1-4-18-13(15)10(2)9-14-11-5-7-12(8-6-11)19(3,16)17/h5-8,14H,2,4,9H2,1,3H3
InChIKeyUCSLKZDAMVFFMX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.62
Rot. Bonds6

About ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate

ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate (PubChem CID 103233948) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate
PubChem CID103233948
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(S(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C13H17NO4S/c1-4-18-13(15)10(2)9-14-11-5-7-12(8-6-11)19(3,16)17/h5-8,14H,2,4,9H2,1,3H3
InChIKeyUCSLKZDAMVFFMX-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoprop-2-enyl)-4-methylsulfonylaniline
CID 60871653
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
N-methyl-2-(4-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 28579520
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
CID 103255006
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
N-(3-methoxypropyl)-2-(4-methylsulfonylanilino)acetamide
CID 60652870

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate (CID 103233948) is ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate is C=C(CNc1ccc(S(C)(=O)=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate?
The InChIKey is UCSLKZDAMVFFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-18-13(15)10(2)9-14-11-5-7-12(8-6-11)19(3,16)17/h5-8,14H,2,4,9H2,1,3H3.
What are the key properties of ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate?
ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate has a molecular weight of 283.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate is sourced from PubChem (CID 103233948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).