6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide

C23H27BrN4O5S — CID 44564406

About 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide

6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 44564406) has the molecular formula C23H27BrN4O5S and a molecular weight of 551.46 g/mol. Its IUPAC name is 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 44564406
• Molecular Formula: C23H27BrN4O5S
• Molecular Weight: 551.46 g/mol
• Exact Mass: 550.09
• IUPAC Name: 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)N(C)c2c(N3CCN(C)CC3)ccc(Br)c2C(=O)NO)cc1
• InChI: InChI=1S/C23H27BrN4O5S/c1-4-5-16-33-17-6-8-18(9-7-17)34(31,32)27(3)22-20(28-14-12-26(2)13-15-28)11-10-19(24)21(22)23(29)25-30/h6-11,30H,12-16H2,1-3H3,(H,25,29)
• InChIKey: AVPJZTNLOKMJMG-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide (CID 44564406) is 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide is CC#CCOc1ccc(S(=O)(=O)N(C)c2c(N3CCN(C)CC3)ccc(Br)c2C(=O)NO)cc1.

What is the InChIKey of 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is AVPJZTNLOKMJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O5S/c1-4-5-16-33-17-6-8-18(9-7-17)34(31,32)27(3)22-20(28-14-12-26(2)13-15-28)11-10-19(24)21(22)23(29)25-30/h6-11,30H,12-16H2,1-3H3,(H,25,29).

What are the key properties of 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide?

6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 551.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 44564406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).