2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide

C32H29F3N4O5S — CID 126191452

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126191452) has the molecular formula C32H29F3N4O5S and a molecular weight of 638.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126191452
• Molecular Formula: C32H29F3N4O5S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.18
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
• SMILES: C[C@@H](NC(=O)COc1ccc(/C=N\NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C32H29F3N4O5S/c1-23(25-9-4-2-5-10-25)37-31(41)22-44-28-17-15-24(16-18-28)20-36-38-30(40)21-39(45(42,43)29-13-6-3-7-14-29)27-12-8-11-26(19-27)32(33,34)35/h2-20,23H,21-22H2,1H3,(H,37,41)(H,38,40)/b36-20-/t23-/m1/s1
• InChIKey: UBWCCQJECODOJT-BGJZVQJSSA-N
• XLogP: 5.31
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide (CID 126191452) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide is C[C@@H](NC(=O)COc1ccc(/C=N\NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is UBWCCQJECODOJT-BGJZVQJSSA-N. The full InChI is InChI=1S/C32H29F3N4O5S/c1-23(25-9-4-2-5-10-25)37-31(41)22-44-28-17-15-24(16-18-28)20-36-38-30(40)21-39(45(42,43)29-13-6-3-7-14-29)27-12-8-11-26(19-27)32(33,34)35/h2-20,23H,21-22H2,1H3,(H,37,41)(H,38,40)/b36-20-/t23-/m1/s1.

What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 638.67 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126191452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).