N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide

C20H17Cl2FN4O4S — CID 165149984

About N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide

N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide (PubChem CID 165149984) has the molecular formula C20H17Cl2FN4O4S and a molecular weight of 499.35 g/mol. Its IUPAC name is N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide
• PubChem CID: 165149984
• Molecular Formula: C20H17Cl2FN4O4S
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.03
• IUPAC Name: N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide
• SMILES: Cn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC5CC4C5)c3Cl)c(Cl)c2c1=O
• InChI: InChI=1S/C20H17Cl2FN4O4S/c1-26-9-24-13-4-5-15(18(22)16(13)20(26)28)31-19-12(23)2-3-14(17(19)21)25-32(29,30)27-8-10-6-11(27)7-10/h2-5,9-11,25H,6-8H2,1H3
• InChIKey: LQFWBQZSMJXYTE-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide?

The IUPAC name of N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide (CID 165149984) is N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide.

What is the SMILES notation for N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide?

The canonical SMILES for N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide is Cn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC5CC4C5)c3Cl)c(Cl)c2c1=O.

What is the InChIKey of N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide?

The InChIKey is LQFWBQZSMJXYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O4S/c1-26-9-24-13-4-5-15(18(22)16(13)20(26)28)31-19-12(23)2-3-14(17(19)21)25-32(29,30)27-8-10-6-11(27)7-10/h2-5,9-11,25H,6-8H2,1H3.

What are the key properties of N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide?

N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide has a molecular weight of 499.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-azabicyclo[2.1.1]hexane-2-sulfonamide is sourced from PubChem (CID 165149984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).