[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C21H25N3O7S — CID 42903630

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H25N3O7S/c1-14(21(27)23-18-7-5-6-8-19(18)30-4)31-20(26)13-24(3)32(28,29)17-11-9-16(10-12-17)22-15(2)25/h5-12,14H,13H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyLKQIPXVKMYJYGX-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.84
Rot. Bonds9

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 42903630) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID42903630
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H25N3O7S/c1-14(21(27)23-18-7-5-6-8-19(18)30-4)31-20(26)13-24(3)32(28,29)17-11-9-16(10-12-17)22-15(2)25/h5-12,14H,13H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyLKQIPXVKMYJYGX-UHFFFAOYSA-N
XLogP1.84
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
N-[4-[(2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 30328422
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 26873311
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925115
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 55324559
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55547178
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 43022013

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 42903630) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is COc1ccccc1NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is LKQIPXVKMYJYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-14(21(27)23-18-7-5-6-8-19(18)30-4)31-20(26)13-24(3)32(28,29)17-11-9-16(10-12-17)22-15(2)25/h5-12,14H,13H2,1-4H3,(H,22,25)(H,23,27).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 463.51 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 42903630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).