N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide

C27H30N4O5S — CID 69341477

About N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide

N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide (PubChem CID 69341477) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide
• PubChem CID: 69341477
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(C(=O)CN2CCN(C)CC2)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-28-17-19-29(20-18-28)21-27(32)31(37(34,35)25-11-9-24(36-2)10-12-25)26-6-4-3-5-23(26)8-7-22-13-15-30(33)16-14-22/h3-16H,17-21H2,1-2H3
• InChIKey: VNLVFEQMJOYJRR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 97.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide (CID 69341477) is N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide is COc1ccc(S(=O)(=O)N(C(=O)CN2CCN(C)CC2)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide?

The InChIKey is VNLVFEQMJOYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-28-17-19-29(20-18-28)21-27(32)31(37(34,35)25-11-9-24(36-2)10-12-25)26-6-4-3-5-23(26)8-7-22-13-15-30(33)16-14-22/h3-16H,17-21H2,1-2H3.

What are the key properties of N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide?

N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide is sourced from PubChem (CID 69341477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).