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

C19H19N3O6S — CID 4855012

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H19N3O6S/c23-15-8-6-13(7-9-15)19(25)28-12-18(24)21-14-3-1-4-16(11-14)29(26,27)22-17-5-2-10-20-17/h1,3-4,6-9,11,23H,2,5,10,12H2,(H,20,22)(H,21,24)
InChIKeyFPFTVHZYNZULNA-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.66
Rot. Bonds6

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

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 4855012) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID4855012
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H19N3O6S/c23-15-8-6-13(7-9-15)19(25)28-12-18(24)21-14-3-1-4-16(11-14)29(26,27)22-17-5-2-10-20-17/h1,3-4,6-9,11,23H,2,5,10,12H2,(H,20,22)(H,21,24)
InChIKeyFPFTVHZYNZULNA-UHFFFAOYSA-N
XLogP1.66
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
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-hydroxybenzoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate (CID 4855012) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate is O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is FPFTVHZYNZULNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c23-15-8-6-13(7-9-15)19(25)28-12-18(24)21-14-3-1-4-16(11-14)29(26,27)22-17-5-2-10-20-17/h1,3-4,6-9,11,23H,2,5,10,12H2,(H,20,22)(H,21,24).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 417.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 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-hydroxybenzoate is sourced from PubChem (CID 4855012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).