8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C23H24Cl2F3N5O3S — CID 122505142

IUPAC8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCN(C)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H24Cl2F3N5O3S/c1-3-37(35,36)19-5-4-14(24)10-18(19)30-33-13-29-21-15(22(33)34)11-17(23(26,27)28)16(20(21)25)12-32-8-6-31(2)7-9-32/h4-5,10-11,13,30H,3,6-9,12H2,1-2H3
InChIKeyJLRVQLNYIWWQSL-UHFFFAOYSA-N
MW578.44 g/mol
LogP4.14
Rot. Bonds6

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

8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505142) has the molecular formula C23H24Cl2F3N5O3S and a molecular weight of 578.44 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505142
Molecular FormulaC23H24Cl2F3N5O3S
Molecular Weight578.44 g/mol
Exact Mass577.09
IUPAC Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCN(C)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H24Cl2F3N5O3S/c1-3-37(35,36)19-5-4-14(24)10-18(19)30-33-13-29-21-15(22(33)34)11-17(23(26,27)28)16(20(21)25)12-32-8-6-31(2)7-9-32/h4-5,10-11,13,30H,3,6-9,12H2,1-2H3
InChIKeyJLRVQLNYIWWQSL-UHFFFAOYSA-N
XLogP4.14
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122505142) is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCN(C)CC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is JLRVQLNYIWWQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F3N5O3S/c1-3-37(35,36)19-5-4-14(24)10-18(19)30-33-13-29-21-15(22(33)34)11-17(23(26,27)28)16(20(21)25)12-32-8-6-31(2)7-9-32/h4-5,10-11,13,30H,3,6-9,12H2,1-2H3.
What are the key properties of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 578.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).