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

C23H26N2O5S — CID 16514948

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26N2O5S/c1-5-15-25(16-6-2)22(26)17-30-23(27)19-9-11-20(12-10-19)24(4)31(28,29)21-13-7-18(3)8-14-21/h5-14H,1-2,15-17H2,3-4H3
InChIKeyPCRPERBLGQUCMD-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.18
Rot. Bonds10

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

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 16514948) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID16514948
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26N2O5S/c1-5-15-25(16-6-2)22(26)17-30-23(27)19-9-11-20(12-10-19)24(4)31(28,29)21-13-7-18(3)8-14-21/h5-14H,1-2,15-17H2,3-4H3
InChIKeyPCRPERBLGQUCMD-UHFFFAOYSA-N
XLogP3.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(phenyl)sulfamoyl]-N,N-bis(prop-2-enyl)benzamide
CID 78784352
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
CID 16511656
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310705
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310716
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514934
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55311833
(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 31554533
[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-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 16514948) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is PCRPERBLGQUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-5-15-25(16-6-2)22(26)17-30-23(27)19-9-11-20(12-10-19)24(4)31(28,29)21-13-7-18(3)8-14-21/h5-14H,1-2,15-17H2,3-4H3.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 442.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 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-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16514948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).