1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C23H27N3O5S — CID 167938225

IUPAC1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1CCCc2cc(CNS(=O)(=O)c3ccc(N4CC(C(=O)O)CC4=O)cc3)ccc21
InChIInChI=1S/C23H27N3O5S/c1-2-25-11-3-4-17-12-16(5-10-21(17)25)14-24-32(30,31)20-8-6-19(7-9-20)26-15-18(23(28)29)13-22(26)27/h5-10,12,18,24H,2-4,11,13-15H2,1H3,(H,28,29)
InChIKeyKXKJFIZTGAAPOX-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.38
Rot. Bonds7

About 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 167938225) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID167938225
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1CCCc2cc(CNS(=O)(=O)c3ccc(N4CC(C(=O)O)CC4=O)cc3)ccc21
InChIInChI=1S/C23H27N3O5S/c1-2-25-11-3-4-17-12-16(5-10-21(17)25)14-24-32(30,31)20-8-6-19(7-9-20)26-15-18(23(28)29)13-22(26)27/h5-10,12,18,24H,2-4,11,13-15H2,1H3,(H,28,29)
InChIKeyKXKJFIZTGAAPOX-UHFFFAOYSA-N
XLogP2.38
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 167938225) is 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is CCN1CCCc2cc(CNS(=O)(=O)c3ccc(N4CC(C(=O)O)CC4=O)cc3)ccc21.
What is the InChIKey of 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KXKJFIZTGAAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-25-11-3-4-17-12-16(5-10-21(17)25)14-24-32(30,31)20-8-6-19(7-9-20)26-15-18(23(28)29)13-22(26)27/h5-10,12,18,24H,2-4,11,13-15H2,1H3,(H,28,29).
What are the key properties of 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylsulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167938225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).