4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide

C24H20F3N3O4S — CID 25052162

About 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide

4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide (PubChem CID 25052162) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 25052162
• Molecular Formula: C24H20F3N3O4S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.11
• IUPAC Name: 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
• SMILES: CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(S(N)(=O)=O)cc3)c1)=N2
• InChI: InChI=1S/C24H20F3N3O4S/c1-2-34-22-12-21-20(11-18(22)24(25,26)27)30-23(31)13-19(29-21)16-5-3-4-15(10-16)14-6-8-17(9-7-14)35(28,32)33/h3-12H,2,13H2,1H3,(H,30,31)(H2,28,32,33)
• InChIKey: KCUVINCHLBYXCB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 110.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide (CID 25052162) is 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide is CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(S(N)(=O)=O)cc3)c1)=N2.

What is the InChIKey of 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?

The InChIKey is KCUVINCHLBYXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-2-34-22-12-21-20(11-18(22)24(25,26)27)30-23(31)13-19(29-21)16-5-3-4-15(10-16)14-6-8-17(9-7-14)35(28,32)33/h3-12H,2,13H2,1H3,(H,30,31)(H2,28,32,33).

What are the key properties of 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?

4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 503.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25052162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).