[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate

C17H16N4O5S2 — CID 55326755

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C17H16N4O5S2/c1-11(21-28(24,25)12-6-3-2-4-7-12)17(23)26-10-15(22)18-13-8-5-9-14-16(13)20-27-19-14/h2-9,11,21H,10H2,1H3,(H,18,22)
InChIKeyWNFYAEIPIYAEDO-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.54
Rot. Bonds7

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate (PubChem CID 55326755) has the molecular formula C17H16N4O5S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
PubChem CID55326755
Molecular FormulaC17H16N4O5S2
Molecular Weight420.47 g/mol
Exact Mass420.06
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C17H16N4O5S2/c1-11(21-28(24,25)12-6-3-2-4-7-12)17(23)26-10-15(22)18-13-8-5-9-14-16(13)20-27-19-14/h2-9,11,21H,10H2,1H3,(H,18,22)
InChIKeyWNFYAEIPIYAEDO-UHFFFAOYSA-N
XLogP1.54
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2110393
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484683
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
methyl 2-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55326662
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936166
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate (CID 55326755) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate is CC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The InChIKey is WNFYAEIPIYAEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S2/c1-11(21-28(24,25)12-6-3-2-4-7-12)17(23)26-10-15(22)18-13-8-5-9-14-16(13)20-27-19-14/h2-9,11,21H,10H2,1H3,(H,18,22).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate has a molecular weight of 420.47 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).