4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride

C22H22ClFN4O5S — CID 68935683

IUPAC4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(N)CCC(=O)O)c3c2c1.Cl
InChIInChI=1S/C22H21FN4O5S.ClH/c1-27(13-4-2-12(23)3-5-13)33(31,32)14-6-8-18-15(10-14)20-16(17(24)7-9-19(28)29)11-25-21(20)22(30)26-18;/h2-6,8,10-11,17,25H,7,9,24H2,1H3,(H,26,30)(H,28,29);1H
InChIKeyVOSFQVHZLCCWOX-UHFFFAOYSA-N
MW508.96 g/mol
LogP3.26
Rot. Bonds7

About 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride

4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride (PubChem CID 68935683) has the molecular formula C22H22ClFN4O5S and a molecular weight of 508.96 g/mol. Its IUPAC name is 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride
PubChem CID68935683
Molecular FormulaC22H22ClFN4O5S
Molecular Weight508.96 g/mol
Exact Mass508.10
IUPAC Name4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(N)CCC(=O)O)c3c2c1.Cl
InChIInChI=1S/C22H21FN4O5S.ClH/c1-27(13-4-2-12(23)3-5-13)33(31,32)14-6-8-18-15(10-14)20-16(17(24)7-9-19(28)29)11-25-21(20)22(30)26-18;/h2-6,8,10-11,17,25H,7,9,24H2,1H3,(H,26,30)(H,28,29);1H
InChIKeyVOSFQVHZLCCWOX-UHFFFAOYSA-N
XLogP3.26
TPSA149.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
The IUPAC name of 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride (CID 68935683) is 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
The canonical SMILES for 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(N)CCC(=O)O)c3c2c1.Cl.
What is the InChIKey of 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
The InChIKey is VOSFQVHZLCCWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S.ClH/c1-27(13-4-2-12(23)3-5-13)33(31,32)14-6-8-18-15(10-14)20-16(17(24)7-9-19(28)29)11-25-21(20)22(30)26-18;/h2-6,8,10-11,17,25H,7,9,24H2,1H3,(H,26,30)(H,28,29);1H.
What are the key properties of 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride has a molecular weight of 508.96 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[8-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 68935683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).