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

C22H25BrClN5O3S — CID 118043071

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O3S/c1-3-33(31,32)21-5-4-16(24)11-20(21)26-29-14-25-19-10-15(18(23)12-17(19)22(29)30)13-28-8-6-27(2)7-9-28/h4-5,10-12,14,26H,3,6-9,13H2,1-2H3
InChIKeyJBROIVFLMQPRKR-UHFFFAOYSA-N
MW554.90 g/mol
LogP3.23
Rot. Bonds6

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

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 118043071) has the molecular formula C22H25BrClN5O3S and a molecular weight of 554.90 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID118043071
Molecular FormulaC22H25BrClN5O3S
Molecular Weight554.90 g/mol
Exact Mass553.06
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H25BrClN5O3S/c1-3-33(31,32)21-5-4-16(24)11-20(21)26-29-14-25-19-10-15(18(23)12-17(19)22(29)30)13-28-8-6-27(2)7-9-28/h4-5,10-12,14,26H,3,6-9,13H2,1-2H3
InChIKeyJBROIVFLMQPRKR-UHFFFAOYSA-N
XLogP3.23
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(5-Chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042894
3-(5-Chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042936
US10005739, Example 231
CID 118042966
3-(5-Chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
CID 122504865
US10005739, Example 419
CID 122505023
US10005739, Example 194
CID 122505140
N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 118042933
US10005739, Example 162
CID 118042959
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 450
CID 118042995
US10005739, Example 441
CID 118043070

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (CID 118043071) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is JBROIVFLMQPRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN5O3S/c1-3-33(31,32)21-5-4-16(24)11-20(21)26-29-14-25-19-10-15(18(23)12-17(19)22(29)30)13-28-8-6-27(2)7-9-28/h4-5,10-12,14,26H,3,6-9,13H2,1-2H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 554.90 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 118043071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).