[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C20H23N3O8S2 — CID 55547178

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C20H23N3O8S2/c1-13(24)15-7-9-17(10-8-15)33(29,30)23(3)12-19(25)31-14(2)20(26)22-16-5-4-6-18(11-16)32(21,27)28/h4-11,14H,12H2,1-3H3,(H,22,26)(H2,21,27,28)
InChIKeyHDUZRYRSZWJHRX-UHFFFAOYSA-N
MW497.55 g/mol
LogP0.73
Rot. Bonds9

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 55547178) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID55547178
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C20H23N3O8S2/c1-13(24)15-7-9-17(10-8-15)33(29,30)23(3)12-19(25)31-14(2)20(26)22-16-5-4-6-18(11-16)32(21,27)28/h4-11,14H,12H2,1-3H3,(H,22,26)(H2,21,27,28)
InChIKeyHDUZRYRSZWJHRX-UHFFFAOYSA-N
XLogP0.73
TPSA170.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(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-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 42903630
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 55547178) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is HDUZRYRSZWJHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S2/c1-13(24)15-7-9-17(10-8-15)33(29,30)23(3)12-19(25)31-14(2)20(26)22-16-5-4-6-18(11-16)32(21,27)28/h4-11,14H,12H2,1-3H3,(H,22,26)(H2,21,27,28).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 497.55 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 55547178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).