[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate

C21H20N2O7S — CID 55644172

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1ccc(S(N)(=O)=O)o1)c1ccccc1
InChIInChI=1S/C21H20N2O7S/c1-2-28-16-11-7-6-10-15(16)23-20(24)19(14-8-4-3-5-9-14)30-21(25)17-12-13-18(29-17)31(22,26)27/h3-13,19H,2H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyPBBYDVRYRQFGNP-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.86
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate (PubChem CID 55644172) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate
PubChem CID55644172
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1ccc(S(N)(=O)=O)o1)c1ccccc1
InChIInChI=1S/C21H20N2O7S/c1-2-28-16-11-7-6-10-15(16)23-20(24)19(14-8-4-3-5-9-14)30-21(25)17-12-13-18(29-17)31(22,26)27/h3-13,19H,2H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyPBBYDVRYRQFGNP-UHFFFAOYSA-N
XLogP2.86
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
CID 16568840
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate (CID 55644172) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate is CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(S(N)(=O)=O)o1)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate?
The InChIKey is PBBYDVRYRQFGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-2-28-16-11-7-6-10-15(16)23-20(24)19(14-8-4-3-5-9-14)30-21(25)17-12-13-18(29-17)31(22,26)27/h3-13,19H,2H2,1H3,(H,23,24)(H2,22,26,27).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 55644172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).