N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

C24H21ClFN3O6S — CID 57016060

About N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 57016060) has the molecular formula C24H21ClFN3O6S and a molecular weight of 533.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 57016060
• Molecular Formula: C24H21ClFN3O6S
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.08
• IUPAC Name: N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)C3(CC(O)CO)C=CC=N3)cc2c1=O
• InChI: InChI=1S/C24H21ClFN3O6S/c25-15-4-2-14(3-5-15)11-28-23(33)19-12-27-21-18(22(19)32)8-17(9-20(21)26)36(34,35)24(6-1-7-29-24)10-16(31)13-30/h1-9,12,16,30-31H,10-11,13H2,(H,27,32)(H,28,33)
• InChIKey: IBFNVFVBXWUMMS-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 148.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (CID 57016060) is N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)C3(CC(O)CO)C=CC=N3)cc2c1=O.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is IBFNVFVBXWUMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O6S/c25-15-4-2-14(3-5-15)11-28-23(33)19-12-27-21-18(22(19)32)8-17(9-20(21)26)36(34,35)24(6-1-7-29-24)10-16(31)13-30/h1-9,12,16,30-31H,10-11,13H2,(H,27,32)(H,28,33).

What are the key properties of N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 533.97 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 57016060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).