1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C27H21ClN6O4S — CID 43996361

About 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 43996361) has the molecular formula C27H21ClN6O4S and a molecular weight of 561.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 43996361
• Molecular Formula: C27H21ClN6O4S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.10
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cccnc4n(Cc4ccc(Cl)cc4)c3=O)cc2)n1
• InChI: InChI=1S/C27H21ClN6O4S/c1-17-12-14-30-27(31-17)33-39(37,38)22-10-8-21(9-11-22)32-25(35)23-15-19-3-2-13-29-24(19)34(26(23)36)16-18-4-6-20(28)7-5-18/h2-15H,16H2,1H3,(H,32,35)(H,30,31,33)
• InChIKey: BXPUMVPLJRGRRV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 43996361) is 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cccnc4n(Cc4ccc(Cl)cc4)c3=O)cc2)n1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is BXPUMVPLJRGRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O4S/c1-17-12-14-30-27(31-17)33-39(37,38)22-10-8-21(9-11-22)32-25(35)23-15-19-3-2-13-29-24(19)34(26(23)36)16-18-4-6-20(28)7-5-18/h2-15H,16H2,1H3,(H,32,35)(H,30,31,33).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 561.02 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 43996361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).