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

C24H29BrClN5O3S — CID 122504860

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CNCCN3CCCCC3)c(Br)cc2c1=O
InChIInChI=1S/C24H29BrClN5O3S/c1-2-35(33,34)23-7-6-18(26)13-22(23)29-31-16-28-21-12-17(20(25)14-19(21)24(31)32)15-27-8-11-30-9-4-3-5-10-30/h6-7,12-14,16,27,29H,2-5,8-11,15H2,1H3
InChIKeyUXEVNFLLBVMCFT-UHFFFAOYSA-N
MW582.95 g/mol
LogP4.06
Rot. Bonds9

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

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one (PubChem CID 122504860) has the molecular formula C24H29BrClN5O3S and a molecular weight of 582.95 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one
PubChem CID122504860
Molecular FormulaC24H29BrClN5O3S
Molecular Weight582.95 g/mol
Exact Mass581.09
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CNCCN3CCCCC3)c(Br)cc2c1=O
InChIInChI=1S/C24H29BrClN5O3S/c1-2-35(33,34)23-7-6-18(26)13-22(23)29-31-16-28-21-12-17(20(25)14-19(21)24(31)32)15-27-8-11-30-9-4-3-5-10-30/h6-7,12-14,16,27,29H,2-5,8-11,15H2,1H3
InChIKeyUXEVNFLLBVMCFT-UHFFFAOYSA-N
XLogP4.06
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.95
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]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 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one (CID 122504860) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CNCCN3CCCCC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one?
The InChIKey is UXEVNFLLBVMCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN5O3S/c1-2-35(33,34)23-7-6-18(26)13-22(23)29-31-16-28-21-12-17(20(25)14-19(21)24(31)32)15-27-8-11-30-9-4-3-5-10-30/h6-7,12-14,16,27,29H,2-5,8-11,15H2,1H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one has a molecular weight of 582.95 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 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-[(2-piperidin-1-ylethylamino)methyl]quinazolin-4-one is sourced from PubChem (CID 122504860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).