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

C22H25ClN4O6S — CID 135965925

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

8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (PubChem CID 135965925) has the molecular formula C22H25ClN4O6S and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
• PubChem CID: 135965925
• Molecular Formula: C22H25ClN4O6S
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.12
• IUPAC Name: 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
• SMILES: CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(Cl)c(OC)cc(O)c2c(=O)[nH]1
• InChI: InChI=1S/C22H25ClN4O6S/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)
• InChIKey: QKPCETCSDWCSBI-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?

The IUPAC name of 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (CID 135965925) is 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.

What is the SMILES notation for 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?

The canonical SMILES for 8-chloro-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(Cl)c(OC)cc(O)c2c(=O)[nH]1.

What is the InChIKey of 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?

The InChIKey is QKPCETCSDWCSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O6S/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-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?

8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one has a molecular weight of 508.98 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).