4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid

C24H23Cl2F3N4O5S — CID 122505068

About 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid

4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 122505068) has the molecular formula C24H23Cl2F3N4O5S and a molecular weight of 607.44 g/mol. Its IUPAC name is 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 122505068
• Molecular Formula: C24H23Cl2F3N4O5S
• Molecular Weight: 607.44 g/mol
• Exact Mass: 606.07
• IUPAC Name: 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCN(C(=O)O)CC3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H23Cl2F3N4O5S/c1-2-39(37,38)19-4-3-15(25)9-14(19)11-33-13-30-21-16(22(33)34)10-18(24(27,28)29)17(20(21)26)12-31-5-7-32(8-6-31)23(35)36/h3-4,9-10,13H,2,5-8,11-12H2,1H3,(H,35,36)
• InChIKey: XVSZKCTZCDIFNJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.44
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid (CID 122505068) is 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCN(C(=O)O)CC3)c(C(F)(F)F)cc2c1=O.

What is the InChIKey of 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is XVSZKCTZCDIFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O5S/c1-2-39(37,38)19-4-3-15(25)9-14(19)11-33-13-30-21-16(22(33)34)10-18(24(27,28)29)17(20(21)26)12-31-5-7-32(8-6-31)23(35)36/h3-4,9-10,13H,2,5-8,11-12H2,1H3,(H,35,36).

What are the key properties of 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?

4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 607.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122505068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).