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

C23H25ClF3N5O3S — CID 118042936

IUPAC3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H25ClF3N5O3S/c1-3-36(34,35)21-5-4-16(24)11-20(21)29-32-14-28-19-10-15(13-31-8-6-30(2)7-9-31)18(23(25,26)27)12-17(19)22(32)33/h4-5,10-12,14,29H,3,6-9,13H2,1-2H3
InChIKeyRNXUVHHEAFWOHT-UHFFFAOYSA-N
MW544.00 g/mol
LogP3.48
Rot. Bonds6

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

3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042936) has the molecular formula C23H25ClF3N5O3S and a molecular weight of 544.00 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042936
Molecular FormulaC23H25ClF3N5O3S
Molecular Weight544.00 g/mol
Exact Mass543.13
IUPAC Name3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H25ClF3N5O3S/c1-3-36(34,35)21-5-4-16(24)11-20(21)29-32-14-28-19-10-15(13-31-8-6-30(2)7-9-31)18(23(25,26)27)12-17(19)22(32)33/h4-5,10-12,14,29H,3,6-9,13H2,1-2H3
InChIKeyRNXUVHHEAFWOHT-UHFFFAOYSA-N
XLogP3.48
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042936) is 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C)CC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is RNXUVHHEAFWOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3S/c1-3-36(34,35)21-5-4-16(24)11-20(21)29-32-14-28-19-10-15(13-31-8-6-30(2)7-9-31)18(23(25,26)27)12-17(19)22(32)33/h4-5,10-12,14,29H,3,6-9,13H2,1-2H3.
What are the key properties of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 544.00 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).