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

C20H21N3O5S — CID 4848033

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-6-2-3-9-17(14)20(25)28-13-19(24)22-15-7-4-8-16(12-15)29(26,27)23-18-10-5-11-21-18/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyGUYXLVQQHDYDLM-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.26
Rot. Bonds6

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

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate (PubChem CID 4848033) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate
PubChem CID4848033
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-6-2-3-9-17(14)20(25)28-13-19(24)22-15-7-4-8-16(12-15)29(26,27)23-18-10-5-11-21-18/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyGUYXLVQQHDYDLM-UHFFFAOYSA-N
XLogP2.26
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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] 2-methylbenzoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate (CID 4848033) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate?
The InChIKey is GUYXLVQQHDYDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-6-2-3-9-17(14)20(25)28-13-19(24)22-15-7-4-8-16(12-15)29(26,27)23-18-10-5-11-21-18/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate has a molecular weight of 415.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 4848033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).