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

C19H18ClN3O5S — CID 4848032

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H18ClN3O5S/c20-14-5-1-4-13(10-14)19(25)28-12-18(24)22-15-6-2-7-16(11-15)29(26,27)23-17-8-3-9-21-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,21,23)(H,22,24)
InChIKeyDNRGCUFATUZTCG-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.61
Rot. Bonds6

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

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 4848032) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID4848032
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H18ClN3O5S/c20-14-5-1-4-13(10-14)19(25)28-12-18(24)22-15-6-2-7-16(11-15)29(26,27)23-17-8-3-9-21-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,21,23)(H,22,24)
InChIKeyDNRGCUFATUZTCG-UHFFFAOYSA-N
XLogP2.61
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.61
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] 3-chlorobenzoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate (CID 4848032) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is DNRGCUFATUZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c20-14-5-1-4-13(10-14)19(25)28-12-18(24)22-15-6-2-7-16(11-15)29(26,27)23-17-8-3-9-21-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,21,23)(H,22,24).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 435.89 g/mol, XLogP of 2.61, 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] 3-chlorobenzoate is sourced from PubChem (CID 4848032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).