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

C21H22Br2ClN5O3S — CID 118042995

IUPAC6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)c(CN3CCNCC3)c(Br)cc2c1=O
InChIInChI=1S/C21H22Br2ClN5O3S/c1-2-33(31,32)18-4-3-13(24)9-17(18)27-29-12-26-20-14(21(29)30)10-16(22)15(19(20)23)11-28-7-5-25-6-8-28/h3-4,9-10,12,25,27H,2,5-8,11H2,1H3
InChIKeyAAVYKKRDHNHICC-UHFFFAOYSA-N
MW619.77 g/mol
LogP3.65
Rot. Bonds6

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

6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 118042995) has the molecular formula C21H22Br2ClN5O3S and a molecular weight of 619.77 g/mol. Its IUPAC name is 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID118042995
Molecular FormulaC21H22Br2ClN5O3S
Molecular Weight619.77 g/mol
Exact Mass616.95
IUPAC Name6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)c(CN3CCNCC3)c(Br)cc2c1=O
InChIInChI=1S/C21H22Br2ClN5O3S/c1-2-33(31,32)18-4-3-13(24)9-17(18)27-29-12-26-20-14(21(29)30)10-16(22)15(19(20)23)11-28-7-5-25-6-8-28/h3-4,9-10,12,25,27H,2,5-8,11H2,1H3
InChIKeyAAVYKKRDHNHICC-UHFFFAOYSA-N
XLogP3.65
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one (CID 118042995) is 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)c(CN3CCNCC3)c(Br)cc2c1=O.
What is the InChIKey of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is AAVYKKRDHNHICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2ClN5O3S/c1-2-33(31,32)18-4-3-13(24)9-17(18)27-29-12-26-20-14(21(29)30)10-16(22)15(19(20)23)11-28-7-5-25-6-8-28/h3-4,9-10,12,25,27H,2,5-8,11H2,1H3.
What are the key properties of 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one?
6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 619.77 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 118042995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).