[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C29H32N2O6S — CID 4831398

IUPAC[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C(=Cc2cccc(OC)c2)c2ccccc2)ccc1C
InChIInChI=1S/C29H32N2O6S/c1-5-31(6-2)38(34,35)27-19-24(16-15-21(27)3)30-28(32)20-37-29(33)26(23-12-8-7-9-13-23)18-22-11-10-14-25(17-22)36-4/h7-19H,5-6,20H2,1-4H3,(H,30,32)
InChIKeyXRZPTKAZPSNPHU-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.76
Rot. Bonds11

About [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 4831398) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID4831398
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C(=Cc2cccc(OC)c2)c2ccccc2)ccc1C
InChIInChI=1S/C29H32N2O6S/c1-5-31(6-2)38(34,35)27-19-24(16-15-21(27)3)30-28(32)20-37-29(33)26(23-12-8-7-9-13-23)18-22-11-10-14-25(17-22)36-4/h7-19H,5-6,20H2,1-4H3,(H,30,32)
InChIKeyXRZPTKAZPSNPHU-UHFFFAOYSA-N
XLogP4.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4831135
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2-phenoxyethoxy)acetamide
CID 55752933
cis-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020660
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
2-(3-acetylanilino)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 9084580
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 5075578
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 16570848
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(difluoromethoxy)benzamide
CID 26521263

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 4831398) is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C(=Cc2cccc(OC)c2)c2ccccc2)ccc1C.
What is the InChIKey of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is XRZPTKAZPSNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-5-31(6-2)38(34,35)27-19-24(16-15-21(27)3)30-28(32)20-37-29(33)26(23-12-8-7-9-13-23)18-22-11-10-14-25(17-22)36-4/h7-19H,5-6,20H2,1-4H3,(H,30,32).
What are the key properties of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 536.65 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 4831398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).