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

C23H25BrClN5O4S — CID 118043070

IUPAC7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(C)=O)CC3)c(Br)cc2c1=O
InChIInChI=1S/C23H25BrClN5O4S/c1-3-35(33,34)22-5-4-17(25)11-21(22)27-30-14-26-20-10-16(19(24)12-18(20)23(30)32)13-28-6-8-29(9-7-28)15(2)31/h4-5,10-12,14,27H,3,6-9,13H2,1-2H3
InChIKeyBPIAFVNKSXNXPP-UHFFFAOYSA-N
MW582.91 g/mol
LogP3.15
Rot. Bonds6

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

7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one (PubChem CID 118043070) has the molecular formula C23H25BrClN5O4S and a molecular weight of 582.91 g/mol. Its IUPAC name is 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one.

Molecular Properties

Compound Name7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one
PubChem CID118043070
Molecular FormulaC23H25BrClN5O4S
Molecular Weight582.91 g/mol
Exact Mass581.05
IUPAC Name7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(C)=O)CC3)c(Br)cc2c1=O
InChIInChI=1S/C23H25BrClN5O4S/c1-3-35(33,34)22-5-4-17(25)11-21(22)27-30-14-26-20-10-16(19(24)12-18(20)23(30)32)13-28-6-8-29(9-7-28)15(2)31/h4-5,10-12,14,27H,3,6-9,13H2,1-2H3
InChIKeyBPIAFVNKSXNXPP-UHFFFAOYSA-N
XLogP3.15
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)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 419
CID 122505023
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 400
CID 118043071
US10005739, Example 457
CID 118043076
US10005739, Example 459
CID 122504853
US10005739, Example 438
CID 122504860

Frequently Asked Questions

What is the IUPAC name of 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
The IUPAC name of 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one (CID 118043070) is 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one.
What is the SMILES notation for 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
The canonical SMILES for 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(C)=O)CC3)c(Br)cc2c1=O.
What is the InChIKey of 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
The InChIKey is BPIAFVNKSXNXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O4S/c1-3-35(33,34)22-5-4-17(25)11-21(22)27-30-14-26-20-10-16(19(24)12-18(20)23(30)32)13-28-6-8-29(9-7-28)15(2)31/h4-5,10-12,14,27H,3,6-9,13H2,1-2H3.
What are the key properties of 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one?
7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one has a molecular weight of 582.91 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-acetylpiperazin-1-yl)methyl]-6-bromo-3-(5-chloro-2-ethylsulfonylanilino)quinazolin-4-one is sourced from PubChem (CID 118043070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).