[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

C23H28N2O6S — CID 32502775

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1OC
InChIInChI=1S/C23H28N2O6S/c1-23(2,3)17-8-10-18(11-9-17)25-21(26)15-31-22(27)13-7-16-6-12-19(30-5)20(14-16)32(28,29)24-4/h6-14,24H,15H2,1-5H3,(H,25,26)/b13-7+
InChIKeyUUPFFWOVNVBRTQ-NTUHNPAUSA-N
MW460.55 g/mol
LogP3.10
Rot. Bonds8

About [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 32502775) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID32502775
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1OC
InChIInChI=1S/C23H28N2O6S/c1-23(2,3)17-8-10-18(11-9-17)25-21(26)15-31-22(27)13-7-16-6-12-19(30-5)20(14-16)32(28,29)24-4/h6-14,24H,15H2,1-5H3,(H,25,26)/b13-7+
InChIKeyUUPFFWOVNVBRTQ-NTUHNPAUSA-N
XLogP3.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 31977934
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675073
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55322551
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(4-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4063451
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32931698
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (CID 32502775) is [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is CNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1OC.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is UUPFFWOVNVBRTQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-23(2,3)17-8-10-18(11-9-17)25-21(26)15-31-22(27)13-7-16-6-12-19(30-5)20(14-16)32(28,29)24-4/h6-14,24H,15H2,1-5H3,(H,25,26)/b13-7+.
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 460.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 32502775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).