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

C22H25N3O6S — CID 24979995

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C22H25N3O6S/c1-15-4-6-18(7-5-15)12-13-32(29,30)23-14-21(27)31-16(2)22(28)25-20-10-8-19(9-11-20)24-17(3)26/h4-13,16,23H,14H2,1-3H3,(H,24,26)(H,25,28)/b13-12+
InChIKeyJMOJBGGDXNJCNK-OUKQBFOZSA-N
MW459.52 g/mol
LogP2.41
Rot. Bonds9

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

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 24979995) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID24979995
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C22H25N3O6S/c1-15-4-6-18(7-5-15)12-13-32(29,30)23-14-21(27)31-16(2)22(28)25-20-10-8-19(9-11-20)24-17(3)26/h4-13,16,23H,14H2,1-3H3,(H,24,26)(H,25,28)/b13-12+
InChIKeyJMOJBGGDXNJCNK-OUKQBFOZSA-N
XLogP2.41
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18205951
[(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-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 24979995) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is JMOJBGGDXNJCNK-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-15-4-6-18(7-5-15)12-13-32(29,30)23-14-21(27)31-16(2)22(28)25-20-10-8-19(9-11-20)24-17(3)26/h4-13,16,23H,14H2,1-3H3,(H,24,26)(H,25,28)/b13-12+.
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 459.52 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 24979995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).