N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C28H35N7O5S — CID 58845103

About N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 58845103) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 58845103
• Molecular Formula: C28H35N7O5S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.24
• IUPAC Name: N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)cc3)CC2)nc1
• InChI: InChI=1S/C28H35N7O5S/c36-18-17-32-9-11-33(12-10-32)21-22-1-3-23(4-2-22)24-5-7-26(8-6-24)41(39,40)35-15-13-34(14-16-35)28-29-19-25(20-30-28)27(37)31-38/h1-8,19-20,36,38H,9-18,21H2,(H,31,37)
• InChIKey: XIYNMERDLFQZIU-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 58845103) is N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)cc3)CC2)nc1.

What is the InChIKey of N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is XIYNMERDLFQZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5S/c36-18-17-32-9-11-33(12-10-32)21-22-1-3-23(4-2-22)24-5-7-26(8-6-24)41(39,40)35-15-13-34(14-16-35)28-29-19-25(20-30-28)27(37)31-38/h1-8,19-20,36,38H,9-18,21H2,(H,31,37).

What are the key properties of N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58845103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).