[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C20H22ClN3O6S — CID 4677155

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O6S/c1-13(20(27)23-17-8-6-16(7-9-17)22-14(2)25)30-19(26)12-24(3)31(28,29)18-10-4-15(21)5-11-18/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyGNNUBRIRVVXLAT-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.49
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 4677155) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID4677155
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O6S/c1-13(20(27)23-17-8-6-16(7-9-17)22-14(2)25)30-19(26)12-24(3)31(28,29)18-10-4-15(21)5-11-18/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyGNNUBRIRVVXLAT-UHFFFAOYSA-N
XLogP2.49
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate
CID 5223314
2-[(4-Chlorophenyl)sulfonyl-methylamino]acetic acid (2-anilino-2-oxoethyl) ester
CID 2363156
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-morpholin-4-ylphenyl)acetamide
CID 2413278
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3285585
[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4151535
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4257412
[2-[4-Chloro-3-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 4645455
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2498507
[1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2999038
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 24819922
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2552849
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3462727

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 4677155) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is GNNUBRIRVVXLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-13(20(27)23-17-8-6-16(7-9-17)22-14(2)25)30-19(26)12-24(3)31(28,29)18-10-4-15(21)5-11-18/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 467.93 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 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-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 4677155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).