8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one

C22H22Cl2F3N5O3S — CID 122505132

IUPAC8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C22H22Cl2F3N5O3S/c1-2-36(34,35)18-4-3-13(23)9-17(18)30-32-12-29-20-14(21(32)33)10-16(22(25,26)27)15(19(20)24)11-31-7-5-28-6-8-31/h3-4,9-10,12,28,30H,2,5-8,11H2,1H3
InChIKeyYZWNKNCBHLQOML-UHFFFAOYSA-N
MW564.42 g/mol
LogP3.80
Rot. Bonds6

About 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505132) has the molecular formula C22H22Cl2F3N5O3S and a molecular weight of 564.42 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505132
Molecular FormulaC22H22Cl2F3N5O3S
Molecular Weight564.42 g/mol
Exact Mass563.08
IUPAC Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C22H22Cl2F3N5O3S/c1-2-36(34,35)18-4-3-13(23)9-17(18)30-32-12-29-20-14(21(32)33)10-16(22(25,26)27)15(19(20)24)11-31-7-5-28-6-8-31/h3-4,9-10,12,28,30H,2,5-8,11H2,1H3
InChIKeyYZWNKNCBHLQOML-UHFFFAOYSA-N
XLogP3.80
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one (CID 122505132) is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is YZWNKNCBHLQOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5O3S/c1-2-36(34,35)18-4-3-13(23)9-17(18)30-32-12-29-20-14(21(32)33)10-16(22(25,26)27)15(19(20)24)11-31-7-5-28-6-8-31/h3-4,9-10,12,28,30H,2,5-8,11H2,1H3.
What are the key properties of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 564.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 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-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).