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

C24H29BrClN5O4S — CID 118042992

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(CCOC)CC3)c(Br)cc2c1=O
InChIInChI=1S/C24H29BrClN5O4S/c1-3-36(33,34)23-5-4-18(26)13-22(23)28-31-16-27-21-12-17(20(25)14-19(21)24(31)32)15-30-8-6-29(7-9-30)10-11-35-2/h4-5,12-14,16,28H,3,6-11,15H2,1-2H3
InChIKeyXEPVWCMMFVDYND-UHFFFAOYSA-N
MW598.95 g/mol
LogP3.25
Rot. Bonds9

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

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one (PubChem CID 118042992) has the molecular formula C24H29BrClN5O4S and a molecular weight of 598.95 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one
PubChem CID118042992
Molecular FormulaC24H29BrClN5O4S
Molecular Weight598.95 g/mol
Exact Mass597.08
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(CCOC)CC3)c(Br)cc2c1=O
InChIInChI=1S/C24H29BrClN5O4S/c1-3-36(33,34)23-5-4-18(26)13-22(23)28-31-16-27-21-12-17(20(25)14-19(21)24(31)32)15-30-8-6-29(7-9-30)10-11-35-2/h4-5,12-14,16,28H,3,6-11,15H2,1-2H3
InChIKeyXEPVWCMMFVDYND-UHFFFAOYSA-N
XLogP3.25
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.95
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one (CID 118042992) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(CCOC)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one?
The InChIKey is XEPVWCMMFVDYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN5O4S/c1-3-36(33,34)23-5-4-18(26)13-22(23)28-31-16-27-21-12-17(20(25)14-19(21)24(31)32)15-30-8-6-29(7-9-30)10-11-35-2/h4-5,12-14,16,28H,3,6-11,15H2,1-2H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one has a molecular weight of 598.95 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 118042992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).