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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Related Compounds

US10005739, Example 419
CID 122505023
6,8-Dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
CID 118042845
N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 118042933
6,8-Dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclobutylpiperazin-1-yl)methyl]quinazolin-4-one
CID 118042975
6-Bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 118042992
US10005739, Example 441
CID 118043070
US10005739, Example 400
CID 118043071
US10005739, Example 457
CID 118043076
US10005739, Example 459
CID 122504853
US10005739, Example 438
CID 122504860
US10005739, Example 405
CID 122504861
US10005739, Example 437
CID 122504862

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).