[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate

C20H18N4O5S — CID 4848034

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C20H18N4O5S/c21-12-14-6-8-15(9-7-14)20(26)29-13-19(25)23-16-3-1-4-17(11-16)30(27,28)24-18-5-2-10-22-18/h1,3-4,6-9,11H,2,5,10,13H2,(H,22,24)(H,23,25)
InChIKeyZXNOJEDSQZFHJL-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.82
Rot. Bonds6

About [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 4848034) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID4848034
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C20H18N4O5S/c21-12-14-6-8-15(9-7-14)20(26)29-13-19(25)23-16-3-1-4-17(11-16)30(27,28)24-18-5-2-10-22-18/h1,3-4,6-9,11H,2,5,10,13H2,(H,22,24)(H,23,25)
InChIKeyZXNOJEDSQZFHJL-UHFFFAOYSA-N
XLogP1.82
TPSA137.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate (CID 4848034) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is ZXNOJEDSQZFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c21-12-14-6-8-15(9-7-14)20(26)29-13-19(25)23-16-3-1-4-17(11-16)30(27,28)24-18-5-2-10-22-18/h1,3-4,6-9,11H,2,5,10,13H2,(H,22,24)(H,23,25).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 426.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 4848034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).