8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C26H29Cl2F3N4O3S — CID 122505159

About 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505159) has the molecular formula C26H29Cl2F3N4O3S and a molecular weight of 605.51 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 122505159
• Molecular Formula: C26H29Cl2F3N4O3S
• Molecular Weight: 605.51 g/mol
• Exact Mass: 604.13
• IUPAC Name: 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCN(C(C)C)CC3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)11-17(22)13-35-15-32-24-19(25(35)36)12-21(26(29,30)31)20(23(24)28)14-33-7-9-34(10-8-33)16(2)3/h5-6,11-12,15-16H,4,7-10,13-14H2,1-3H3
• InChIKey: DTTOZLMMKNCNCV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122505159) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

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

What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

The InChIKey is DTTOZLMMKNCNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)11-17(22)13-35-15-32-24-19(25(35)36)12-21(26(29,30)31)20(23(24)28)14-33-7-9-34(10-8-33)16(2)3/h5-6,11-12,15-16H,4,7-10,13-14H2,1-3H3.

What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 605.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).