N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C30H32N4O6S — CID 59634877

About N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634877) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 59634877
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: COc1cc(C)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC
• InChI: InChI=1S/C30H32N4O6S/c1-20-18-25(39-2)29(40-3)28(35)24(20)19-33-14-16-34(17-15-33)30(36)22-9-11-23(12-10-22)32-41(37,38)26-8-4-6-21-7-5-13-31-27(21)26/h4-13,18,32,35H,14-17,19H2,1-3H3
• InChIKey: ZQBIIIPOQNKZKF-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634877) is N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(C)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC.

What is the InChIKey of N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is ZQBIIIPOQNKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-20-18-25(39-2)29(40-3)28(35)24(20)19-33-14-16-34(17-15-33)30(36)22-9-11-23(12-10-22)32-41(37,38)26-8-4-6-21-7-5-13-31-27(21)26/h4-13,18,32,35H,14-17,19H2,1-3H3.

What are the key properties of N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 576.68 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).