4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid

C23H24BrClN4O6S — CID 122552797

About 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid

4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 122552797) has the molecular formula C23H24BrClN4O6S and a molecular weight of 599.89 g/mol. Its IUPAC name is 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 122552797
• Molecular Formula: C23H24BrClN4O6S
• Molecular Weight: 599.89 g/mol
• Exact Mass: 598.03
• IUPAC Name: 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(CN3CCN(C(=O)O)CC3)cc(Br)cc2c1=O
• InChI: InChI=1S/C23H24BrClN4O6S/c1-2-36(34,35)19-4-3-17(25)10-14(19)13-29-21(30)18-11-16(24)9-15(20(18)26-22(29)31)12-27-5-7-28(8-6-27)23(32)33/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,26,31)(H,32,33)
• InChIKey: JILXBWLBFMMKHF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 132.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.89
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid (CID 122552797) is 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(CN3CCN(C(=O)O)CC3)cc(Br)cc2c1=O.

What is the InChIKey of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is JILXBWLBFMMKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O6S/c1-2-36(34,35)19-4-3-17(25)10-14(19)13-29-21(30)18-11-16(24)9-15(20(18)26-22(29)31)12-27-5-7-28(8-6-27)23(32)33/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,26,31)(H,32,33).

What are the key properties of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid?

4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 599.89 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122552797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).