[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C21H24N2O5S — CID 18205951

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-4-8-18(9-5-15)12-13-29(26,27)22-14-20(24)28-17(3)21(25)23-19-10-6-16(2)7-11-19/h4-13,17,22H,14H2,1-3H3,(H,23,25)/b13-12+
InChIKeyZEGODVMJFWAMMZ-OUKQBFOZSA-N
MW416.50 g/mol
LogP2.76
Rot. Bonds8

About [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 18205951) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID18205951
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-4-8-18(9-5-15)12-13-29(26,27)22-14-20(24)28-17(3)21(25)23-19-10-6-16(2)7-11-19/h4-13,17,22H,14H2,1-3H3,(H,23,25)/b13-12+
InChIKeyZEGODVMJFWAMMZ-OUKQBFOZSA-N
XLogP2.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 24979995
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826915
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397901
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55418491
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737077
[(2S)-1-amino-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2571122
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
propan-2-yl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522145
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55418618
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397883

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 18205951) is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is ZEGODVMJFWAMMZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-4-8-18(9-5-15)12-13-29(26,27)22-14-20(24)28-17(3)21(25)23-19-10-6-16(2)7-11-19/h4-13,17,22H,14H2,1-3H3,(H,23,25)/b13-12+.
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 416.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 18205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).