N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide

C26H26FN3O4S — CID 144852369

About N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide

N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide (PubChem CID 144852369) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide.

Molecular Properties

• Compound Name: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide
• PubChem CID: 144852369
• Molecular Formula: C26H26FN3O4S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide
• SMILES: Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(C3=CC=C(F)CC=C3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H26FN3O4S/c1-15-25(16(2)34-29-15)18-12-23-22(24(13-18)35(32,33)30-20-8-3-4-9-20)14-21(26(31)28-23)17-6-5-7-19(27)11-10-17/h5-6,10-14,20,30H,3-4,7-9H2,1-2H3,(H,28,31)
• InChIKey: MLEURTOLWKDDNL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 105.06 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	495.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide?

The IUPAC name of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide (CID 144852369) is N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide.

What is the SMILES notation for N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide?

The canonical SMILES for N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide is Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(C3=CC=C(F)CC=C3)c(=O)[nH]c2c1.

What is the InChIKey of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide?

The InChIKey is MLEURTOLWKDDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-15-25(16(2)34-29-15)18-12-23-22(24(13-18)35(32,33)30-20-8-3-4-9-20)14-21(26(31)28-23)17-6-5-7-19(27)11-10-17/h5-6,10-14,20,30H,3-4,7-9H2,1-2H3,(H,28,31).

What are the key properties of N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide?

N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide has a molecular weight of 495.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxo-1H-quinoline-5-sulfonamide is sourced from PubChem (CID 144852369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).