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

C24H26ClF3N4O3S — CID 122505172

IUPAC3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C)CC3)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H26ClF3N4O3S/c1-3-36(34,35)21-5-4-19(25)11-16(21)14-32-15-29-22-17(13-31-8-6-30(2)7-9-31)10-18(24(26,27)28)12-20(22)23(32)33/h4-5,10-12,15H,3,6-9,13-14H2,1-2H3
InChIKeyLXSLAWSXXOQAEH-UHFFFAOYSA-N
MW543.01 g/mol
LogP3.66
Rot. Bonds6

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

3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505172) has the molecular formula C24H26ClF3N4O3S and a molecular weight of 543.01 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505172
Molecular FormulaC24H26ClF3N4O3S
Molecular Weight543.01 g/mol
Exact Mass542.14
IUPAC Name3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C)CC3)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H26ClF3N4O3S/c1-3-36(34,35)21-5-4-19(25)11-16(21)14-32-15-29-22-17(13-31-8-6-30(2)7-9-31)10-18(24(26,27)28)12-20(22)23(32)33/h4-5,10-12,15H,3,6-9,13-14H2,1-2H3
InChIKeyLXSLAWSXXOQAEH-UHFFFAOYSA-N
XLogP3.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122505172) is 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C)CC3)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is LXSLAWSXXOQAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O3S/c1-3-36(34,35)21-5-4-19(25)11-16(21)14-32-15-29-22-17(13-31-8-6-30(2)7-9-31)10-18(24(26,27)28)12-20(22)23(32)33/h4-5,10-12,15H,3,6-9,13-14H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 543.01 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).