2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

C16H18FN3O3S — CID 53182925

About 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182925) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

• Compound Name: 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
• PubChem CID: 53182925
• Molecular Formula: C16H18FN3O3S
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.11
• IUPAC Name: 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
• SMILES: CCN1CCCn2cc(S(=O)(=O)Nc3ccc(F)cc3)cc2C1=O
• InChI: InChI=1S/C16H18FN3O3S/c1-2-19-8-3-9-20-11-14(10-15(20)16(19)21)24(22,23)18-13-6-4-12(17)5-7-13/h4-7,10-11,18H,2-3,8-9H2,1H3
• InChIKey: BSNXSLTVUHWBJQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.40
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?

The IUPAC name of 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182925) is 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

What is the SMILES notation for 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?

The canonical SMILES for 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is CCN1CCCn2cc(S(=O)(=O)Nc3ccc(F)cc3)cc2C1=O.

What is the InChIKey of 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?

The InChIKey is BSNXSLTVUHWBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-19-8-3-9-20-11-14(10-15(20)16(19)21)24(22,23)18-13-6-4-12(17)5-7-13/h4-7,10-11,18H,2-3,8-9H2,1H3.

What are the key properties of 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?

2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 351.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).