ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate

C21H25NO5S — CID 53381876

IUPACethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate
SMILESC/C=C(\CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C21H25NO5S/c1-5-17(21(23)27-6-2)15-22(18-9-11-19(26-4)12-10-18)28(24,25)20-13-7-16(3)8-14-20/h5,7-14H,6,15H2,1-4H3/b17-5+
InChIKeyZEXDXHPMWVQXGY-YAXRCOADSA-N
MW403.50 g/mol
LogP3.71
Rot. Bonds8

About ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate

ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate (PubChem CID 53381876) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate
PubChem CID53381876
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nameethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate
SMILESC/C=C(\CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C21H25NO5S/c1-5-17(21(23)27-6-2)15-22(18-9-11-19(26-4)12-10-18)28(24,25)20-13-7-16(3)8-14-20/h5,7-14H,6,15H2,1-4H3/b17-5+
InChIKeyZEXDXHPMWVQXGY-YAXRCOADSA-N
XLogP3.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30215078
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-prop-2-enylacetamide
CID 2286489
N-(4-fluorophenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2279426
N,N-diethyl-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 3971622
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)-N,N-dimethylacetamide
CID 126346209
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30214602
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3737355
N-(4-butylphenyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126270925

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate (CID 53381876) is ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate is C/C=C(\CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate?
The InChIKey is ZEXDXHPMWVQXGY-YAXRCOADSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-17(21(23)27-6-2)15-22(18-9-11-19(26-4)12-10-18)28(24,25)20-13-7-16(3)8-14-20/h5,7-14H,6,15H2,1-4H3/b17-5+.
What are the key properties of ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate?
ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate has a molecular weight of 403.50 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate is sourced from PubChem (CID 53381876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).