[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C21H22N2O7S — CID 16520011

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIInChI=1S/C21H22N2O7S/c1-3-28-12-17-16-6-4-5-7-18(16)30-19(17)21(25)29-13(2)20(24)23-14-8-10-15(11-9-14)31(22,26)27/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyWZHPVJGDENXJCC-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.80
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 16520011) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID16520011
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIInChI=1S/C21H22N2O7S/c1-3-28-12-17-16-6-4-5-7-18(16)30-19(17)21(25)29-13(2)20(24)23-14-8-10-15(11-9-14)31(22,26)27/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyWZHPVJGDENXJCC-UHFFFAOYSA-N
XLogP2.80
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2639610
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8600681
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 42971745
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903996
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988040
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7480870
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551442
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550718

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 16520011) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is WZHPVJGDENXJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-3-28-12-17-16-6-4-5-7-18(16)30-19(17)21(25)29-13(2)20(24)23-14-8-10-15(11-9-14)31(22,26)27/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H2,22,26,27).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16520011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).