[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate

C26H32N2O5S — CID 16511656

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O5S/c1-6-16-28(17-7-2)24(29)19-33-25(30)21-10-8-20(9-11-21)18-27-34(31,32)23-14-12-22(13-15-23)26(3,4)5/h6-15,27H,1-2,16-19H2,3-5H3
InChIKeySBYQMKJFMPUSSY-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.82
Rot. Bonds11

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 16511656) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
PubChem CID16511656
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O5S/c1-6-16-28(17-7-2)24(29)19-33-25(30)21-10-8-20(9-11-21)18-27-34(31,32)23-14-12-22(13-15-23)26(3,4)5/h6-15,27H,1-2,16-19H2,3-5H3
InChIKeySBYQMKJFMPUSSY-UHFFFAOYSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 55338942
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
CID 41070240
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514948
ethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylsulfamoyl]benzoate
CID 9191366
4-amino-N-[(4-tert-butylphenyl)methyl]benzenesulfonamide
CID 9150177
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974292
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 55318805
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-prop-2-enylbenzamide
CID 8621593
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 8902541

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate (CID 16511656) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is SBYQMKJFMPUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-6-16-28(17-7-2)24(29)19-33-25(30)21-10-8-20(9-11-21)18-27-34(31,32)23-14-12-22(13-15-23)26(3,4)5/h6-15,27H,1-2,16-19H2,3-5H3.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 484.62 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 16511656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).