N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

C28H39N3O6S — CID 126035261

About N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 126035261) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
• PubChem CID: 126035261
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
• SMILES: CCOc1ccc(N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H39N3O6S/c1-7-37-23-14-12-22(13-15-23)31(38(33,34)24-16-17-25(35-5)26(18-24)36-6)19-27(32)30-29-21-10-8-20(9-11-21)28(2,3)4/h12-18,20H,7-11,19H2,1-6H3,(H,30,32)/b29-21-
• InChIKey: UMDMYVFCZMNROQ-ANYBSYGZSA-N
• XLogP: 5.01
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 126035261) is N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

The InChIKey is UMDMYVFCZMNROQ-ANYBSYGZSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-7-37-23-14-12-22(13-15-23)31(38(33,34)24-16-17-25(35-5)26(18-24)36-6)19-27(32)30-29-21-10-8-20(9-11-21)28(2,3)4/h12-18,20H,7-11,19H2,1-6H3,(H,30,32)/b29-21-.

What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?

N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 545.70 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 126035261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).