6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one

C24H28BrCl2N5O3S — CID 122504853

IUPAC6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCN(C(C)C)CC3)c(Br)cc2c1=O
InChIInChI=1S/C24H28BrCl2N5O3S/c1-4-36(34,35)21-6-5-16(26)11-20(21)29-32-14-28-23-17(24(32)33)12-19(25)18(22(23)27)13-30-7-9-31(10-8-30)15(2)3/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3
InChIKeySYRFRPQNYRHQGL-UHFFFAOYSA-N
MW617.40 g/mol
LogP4.66
Rot. Bonds7

About 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one

6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 122504853) has the molecular formula C24H28BrCl2N5O3S and a molecular weight of 617.40 g/mol. Its IUPAC name is 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID122504853
Molecular FormulaC24H28BrCl2N5O3S
Molecular Weight617.40 g/mol
Exact Mass615.05
IUPAC Name6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCN(C(C)C)CC3)c(Br)cc2c1=O
InChIInChI=1S/C24H28BrCl2N5O3S/c1-4-36(34,35)21-6-5-16(26)11-20(21)29-32-14-28-23-17(24(32)33)12-19(25)18(22(23)27)13-30-7-9-31(10-8-30)15(2)3/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3
InChIKeySYRFRPQNYRHQGL-UHFFFAOYSA-N
XLogP4.66
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 122505023
CID 122505023
CID 122505142
CID 122505142
CID 118042933
CID 118042933
CID 118042992
CID 118042992
CID 118042995
CID 118042995
CID 118043070
CID 118043070
CID 118043071
CID 118043071
CID 118043076
CID 118043076
CID 122504860
CID 122504860
CID 122504861
CID 122504861
CID 122504862
CID 122504862
CID 122504883
CID 122504883

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one (CID 122504853) is 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)c(CN3CCN(C(C)C)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is SYRFRPQNYRHQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrCl2N5O3S/c1-4-36(34,35)21-6-5-16(26)11-20(21)29-32-14-28-23-17(24(32)33)12-19(25)18(22(23)27)13-30-7-9-31(10-8-30)15(2)3/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3.
What are the key properties of 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one?
6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 617.40 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 122504853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).