3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

C22H21N3O5S — CID 68935789

IUPAC3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCC(=O)O)c3c2c1
InChIInChI=1S/C22H21N3O5S/c1-25(13-14-5-3-2-4-6-14)31(29,30)16-8-9-18-17(11-16)20-15(7-10-19(26)27)12-23-21(20)22(28)24-18/h2-6,8-9,11-12,23H,7,10,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyHWPXTILMHFKDHV-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.85
Rot. Bonds7

About 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 68935789) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
PubChem CID68935789
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCC(=O)O)c3c2c1
InChIInChI=1S/C22H21N3O5S/c1-25(13-14-5-3-2-4-6-14)31(29,30)16-8-9-18-17(11-16)20-15(7-10-19(26)27)12-23-21(20)22(28)24-18/h2-6,8-9,11-12,23H,7,10,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyHWPXTILMHFKDHV-UHFFFAOYSA-N
XLogP2.85
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 68935789) is 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCC(=O)O)c3c2c1.
What is the InChIKey of 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The InChIKey is HWPXTILMHFKDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-25(13-14-5-3-2-4-6-14)31(29,30)16-8-9-18-17(11-16)20-15(7-10-19(26)27)12-23-21(20)22(28)24-18/h2-6,8-9,11-12,23H,7,10,13H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 439.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 68935789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).