5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide

C26H27N5O6S — CID 4536390

About 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide (PubChem CID 4536390) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 4536390
• Molecular Formula: C26H27N5O6S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.17
• IUPAC Name: 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide
• SMILES: Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)cc2)c(C)c1
• InChI: InChI=1S/C26H27N5O6S/c1-15-12-16(2)24(17(3)13-15)29-38(35,36)22-9-6-20(7-10-22)27-26(32)23-11-8-21(37-23)14-30-19(5)25(31(33)34)18(4)28-30/h6-13,29H,14H2,1-5H3,(H,27,32)
• InChIKey: QQIFUCWBDRPSKQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 149.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide (CID 4536390) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide is Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)cc2)c(C)c1.

What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide?

The InChIKey is QQIFUCWBDRPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-15-12-16(2)24(17(3)13-15)29-38(35,36)22-9-6-20(7-10-22)27-26(32)23-11-8-21(37-23)14-30-19(5)25(31(33)34)18(4)28-30/h6-13,29H,14H2,1-5H3,(H,27,32).

What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide?

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 4536390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).