4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide

C24H22N4O8S — CID 11584517

About 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide

4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide (PubChem CID 11584517) has the molecular formula C24H22N4O8S and a molecular weight of 526.53 g/mol. Its IUPAC name is 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
• PubChem CID: 11584517
• Molecular Formula: C24H22N4O8S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.12
• IUPAC Name: 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
• SMILES: COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccc(S(N)(=O)=O)cc4)=CC3=O)c2cc1OC
• InChI: InChI=1S/C24H22N4O8S/c1-33-7-8-35-23-11-17-16(9-22(23)34-2)24(27-13-26-17)28-18-10-20(30)21(12-19(18)29)36-14-3-5-15(6-4-14)37(25,31)32/h3-6,9-13H,7-8H2,1-2H3,(H2,25,31,32)(H,26,27,28)
• InChIKey: JASKZBKLEDWNSC-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 169.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide?

The IUPAC name of 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide (CID 11584517) is 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide.

What is the SMILES notation for 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide?

The canonical SMILES for 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide is COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccc(S(N)(=O)=O)cc4)=CC3=O)c2cc1OC.

What is the InChIKey of 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide?

The InChIKey is JASKZBKLEDWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O8S/c1-33-7-8-35-23-11-17-16(9-22(23)34-2)24(27-13-26-17)28-18-10-20(30)21(12-19(18)29)36-14-3-5-15(6-4-14)37(25,31)32/h3-6,9-13H,7-8H2,1-2H3,(H2,25,31,32)(H,26,27,28).

What are the key properties of 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide?

4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide has a molecular weight of 526.53 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide is sourced from PubChem (CID 11584517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).