[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate

C21H24N2O5S — CID 9066471

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
SMILESCc1ccc(/C=C/S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16-3-7-18(8-4-16)12-14-29(26,27)22-13-11-21(25)28-15-20(24)23-19-9-5-17(2)6-10-19/h3-10,12,14,22H,11,13,15H2,1-2H3,(H,23,24)/b14-12+
InChIKeyLRNBXIPBXTZDNI-WYMLVPIESA-N
MW416.50 g/mol
LogP2.77
Rot. Bonds9

About [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate

[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate (PubChem CID 9066471) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
PubChem CID9066471
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
SMILESCc1ccc(/C=C/S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16-3-7-18(8-4-16)12-14-29(26,27)22-13-11-21(25)28-15-20(24)23-19-9-5-17(2)6-10-19/h3-10,12,14,22H,11,13,15H2,1-2H3,(H,23,24)/b14-12+
InChIKeyLRNBXIPBXTZDNI-WYMLVPIESA-N
XLogP2.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
CID 9066476
N-methyl-4-[3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoylamino]benzamide
CID 9158616
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(4-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978236
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 7995029
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18205951
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
2-chloroprop-2-enyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 27278992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954271

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate (CID 9066471) is [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate is Cc1ccc(/C=C/S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate?
The InChIKey is LRNBXIPBXTZDNI-WYMLVPIESA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16-3-7-18(8-4-16)12-14-29(26,27)22-13-11-21(25)28-15-20(24)23-19-9-5-17(2)6-10-19/h3-10,12,14,22H,11,13,15H2,1-2H3,(H,23,24)/b14-12+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate?
[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate has a molecular weight of 416.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 9066471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).