N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

C24H23N5O8S — CID 19184667

About N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19184667) has the molecular formula C24H23N5O8S and a molecular weight of 541.54 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
• PubChem CID: 19184667
• Molecular Formula: C24H23N5O8S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)no1
• InChI: InChI=1S/C24H23N5O8S/c1-15-14-20(26-37-15)27-38(35,36)17-11-9-16(10-12-17)25-21(30)8-3-2-4-13-28-23(31)18-6-5-7-19(29(33)34)22(18)24(28)32/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,25,30)(H,26,27)
• InChIKey: NGVHAWVCWVJGRU-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 181.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?

The IUPAC name of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 19184667) is N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

What is the SMILES notation for N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?

The canonical SMILES for N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)no1.

What is the InChIKey of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?

The InChIKey is NGVHAWVCWVJGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O8S/c1-15-14-20(26-37-15)27-38(35,36)17-11-9-16(10-12-17)25-21(30)8-3-2-4-13-28-23(31)18-6-5-7-19(29(33)34)22(18)24(28)32/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,25,30)(H,26,27).

What are the key properties of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 541.54 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19184667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).