N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide

C23H24FN5O5S — CID 143249468

About N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide

N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide (PubChem CID 143249468) has the molecular formula C23H24FN5O5S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide.

Molecular Properties

• Compound Name: N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide
• PubChem CID: 143249468
• Molecular Formula: C23H24FN5O5S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide
• SMILES: N/C(=N\C=O)c1ccc(C#CC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)N(O)C=O)cc1
• InChI: InChI=1S/C23H24FN5O5S/c24-20-6-9-21(10-7-20)27-11-13-28(14-12-27)35(33,34)15-22(29(32)17-31)8-3-18-1-4-19(5-2-18)23(25)26-16-30/h1-2,4-7,9-10,16-17,22,32H,11-15H2,(H2,25,26,30)
• InChIKey: QGNREBDGABEYDA-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 136.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide?

The IUPAC name of N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide (CID 143249468) is N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide.

What is the SMILES notation for N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide?

The canonical SMILES for N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide is N/C(=N\C=O)c1ccc(C#CC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)N(O)C=O)cc1.

What is the InChIKey of N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide?

The InChIKey is QGNREBDGABEYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O5S/c24-20-6-9-21(10-7-20)27-11-13-28(14-12-27)35(33,34)15-22(29(32)17-31)8-3-18-1-4-19(5-2-18)23(25)26-16-30/h1-2,4-7,9-10,16-17,22,32H,11-15H2,(H2,25,26,30).

What are the key properties of N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide?

N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide has a molecular weight of 501.54 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-[formyl(hydroxy)amino]but-1-ynyl]phenyl]methylidene]formamide is sourced from PubChem (CID 143249468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).