N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C24H32N4O3S — CID 20628841

About N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20628841) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
• PubChem CID: 20628841
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
• SMILES: Cc1ccccc1/N=N/c1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)c(C)c1
• InChI: InChI=1S/C24H32N4O3S/c1-16(2)32(30,31)28-20-11-9-19(10-12-20)24(29)25-22-14-13-21(15-18(22)4)26-27-23-8-6-5-7-17(23)3/h5-8,13-16,19-20,28H,9-12H2,1-4H3,(H,25,29)/b27-26+
• InChIKey: PQTMYOOJJCBZII-CYYJNZCTSA-N
• XLogP: 5.54
• TPSA: 99.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?

The IUPAC name of N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 20628841) is N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is Cc1ccccc1/N=N/c1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)c(C)c1.

What is the InChIKey of N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?

The InChIKey is PQTMYOOJJCBZII-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-16(2)32(30,31)28-20-11-9-19(10-12-20)24(29)25-22-14-13-21(15-18(22)4)26-27-23-8-6-5-7-17(23)3/h5-8,13-16,19-20,28H,9-12H2,1-4H3,(H,25,29)/b27-26+.

What are the key properties of N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?

N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20628841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).