N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C28H35N7O4S — CID 58844945

About N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 58844945) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 58844945
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: CN1CCN(CCc2cccc(-c3ccc(S(=O)(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)cc3)c2)CC1
• InChI: InChI=1S/C28H35N7O4S/c1-32-11-13-33(14-12-32)10-9-22-3-2-4-24(19-22)23-5-7-26(8-6-23)40(38,39)35-17-15-34(16-18-35)28-29-20-25(21-30-28)27(36)31-37/h2-8,19-21,37H,9-18H2,1H3,(H,31,36)
• InChIKey: BACDGNWYXPPVNM-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 58844945) is N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is CN1CCN(CCc2cccc(-c3ccc(S(=O)(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)cc3)c2)CC1.

What is the InChIKey of N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is BACDGNWYXPPVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-32-11-13-33(14-12-32)10-9-22-3-2-4-24(19-22)23-5-7-26(8-6-23)40(38,39)35-17-15-34(16-18-35)28-29-20-25(21-30-28)27(36)31-37/h2-8,19-21,37H,9-18H2,1H3,(H,31,36).

What are the key properties of N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58844945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).