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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).