methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate

C21H25NO5S — CID 53337108

IUPACmethyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
SMILESCCOc1ccc(N/C=C(\C(=O)OC)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-5-27-18-10-8-17(9-11-18)22-14-20(21(23)26-4)28(24,25)19-12-6-16(7-13-19)15(2)3/h6-15,22H,5H2,1-4H3/b20-14+
InChIKeyZAYMNMNDMJBFOT-XSFVSMFZSA-N
MW403.50 g/mol
LogP4.11
Rot. Bonds8

About methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate

methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate (PubChem CID 53337108) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
PubChem CID53337108
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namemethyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
SMILESCCOc1ccc(N/C=C(\C(=O)OC)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-5-27-18-10-8-17(9-11-18)22-14-20(21(23)26-4)28(24,25)19-12-6-16(7-13-19)15(2)3/h6-15,22H,5H2,1-4H3/b20-14+
InChIKeyZAYMNMNDMJBFOT-XSFVSMFZSA-N
XLogP4.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
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CID 117037047
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(4-propan-2-ylphenyl)acetamide
CID 4238815
4-ethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8617267
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 45373181
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 1333959
2-(4-ethoxyanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39452982
N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate (CID 53337108) is methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate is CCOc1ccc(N/C=C(\C(=O)OC)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
The InChIKey is ZAYMNMNDMJBFOT-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-27-18-10-8-17(9-11-18)22-14-20(21(23)26-4)28(24,25)19-12-6-16(7-13-19)15(2)3/h6-15,22H,5H2,1-4H3/b20-14+.
What are the key properties of methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate has a molecular weight of 403.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 53337108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).