8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one

C22H25BrN4O6S — CID 135965882

IUPAC8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(Br)c(OC)cc(O)c2c(=O)[nH]1
InChIInChI=1S/C22H25BrN4O6S/c1-4-33-16-6-5-13(34(30,31)27-9-7-26(2)8-10-27)11-14(16)21-24-20-18(22(29)25-21)15(28)12-17(32-3)19(20)23/h5-6,11-12,28H,4,7-10H2,1-3H3,(H,24,25,29)
InChIKeyKRNBLPOECFMKEY-UHFFFAOYSA-N
MW553.44 g/mol
LogP2.40
Rot. Bonds6

About 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one

8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (PubChem CID 135965882) has the molecular formula C22H25BrN4O6S and a molecular weight of 553.44 g/mol. Its IUPAC name is 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
PubChem CID135965882
Molecular FormulaC22H25BrN4O6S
Molecular Weight553.44 g/mol
Exact Mass552.07
IUPAC Name8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(Br)c(OC)cc(O)c2c(=O)[nH]1
InChIInChI=1S/C22H25BrN4O6S/c1-4-33-16-6-5-13(34(30,31)27-9-7-26(2)8-10-27)11-14(16)21-24-20-18(22(29)25-21)15(28)12-17(32-3)19(20)23/h5-6,11-12,28H,4,7-10H2,1-3H3,(H,24,25,29)
InChIKeyKRNBLPOECFMKEY-UHFFFAOYSA-N
XLogP2.40
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
The IUPAC name of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (CID 135965882) is 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(Br)c(OC)cc(O)c2c(=O)[nH]1.
What is the InChIKey of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
The InChIKey is KRNBLPOECFMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O6S/c1-4-33-16-6-5-13(34(30,31)27-9-7-26(2)8-10-27)11-14(16)21-24-20-18(22(29)25-21)15(28)12-17(32-3)19(20)23/h5-6,11-12,28H,4,7-10H2,1-3H3,(H,24,25,29).
What are the key properties of 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one has a molecular weight of 553.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).