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

C25H21ClFN3O4S — CID 57214175

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

N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 57214175) has the molecular formula C25H21ClFN3O4S and a molecular weight of 513.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 57214175
• Molecular Formula: C25H21ClFN3O4S
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(S(=O)(=O)C3(CC4CC4)C=CC=N3)cc(F)cc2c1=O
• InChI: InChI=1S/C25H21ClFN3O4S/c26-17-6-4-16(5-7-17)13-29-24(32)20-14-28-22-19(23(20)31)10-18(27)11-21(22)35(33,34)25(8-1-9-30-25)12-15-2-3-15/h1,4-11,14-15H,2-3,12-13H2,(H,28,31)(H,29,32)
• InChIKey: QUXDGRZHDRHSNV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 108.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide (CID 57214175) is N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(S(=O)(=O)C3(CC4CC4)C=CC=N3)cc(F)cc2c1=O.

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

The InChIKey is QUXDGRZHDRHSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4S/c26-17-6-4-16(5-7-17)13-29-24(32)20-14-28-22-19(23(20)31)10-18(27)11-21(22)35(33,34)25(8-1-9-30-25)12-15-2-3-15/h1,4-11,14-15H,2-3,12-13H2,(H,28,31)(H,29,32).

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

N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 513.98 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethyl)pyrrol-2-yl]sulfonyl-6-fluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 57214175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).