(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide

C27H38N2O6S — CID 57402753

About (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide

(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide (PubChem CID 57402753) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
• PubChem CID: 57402753
• Molecular Formula: C27H38N2O6S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.25
• IUPAC Name: (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
• SMILES: CCCCOc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
• InChI: InChI=1S/C27H38N2O6S/c1-3-4-19-34-24-12-14-25(15-13-24)36(32,33)27(2,26(30)28-31)21-22-8-10-23(11-9-22)35-20-18-29-16-6-5-7-17-29/h8-15,31H,3-7,16-21H2,1-2H3,(H,28,30)/t27-/m0/s1
• InChIKey: IOUQKHPLPLPITI-MHZLTWQESA-N
• XLogP: 4.01
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide?

The IUPAC name of (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide (CID 57402753) is (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide.

What is the SMILES notation for (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide?

The canonical SMILES for (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide is CCCCOc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1.

What is the InChIKey of (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide?

The InChIKey is IOUQKHPLPLPITI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-3-4-19-34-24-12-14-25(15-13-24)36(32,33)27(2,26(30)28-31)21-22-8-10-23(11-9-22)35-20-18-29-16-6-5-7-17-29/h8-15,31H,3-7,16-21H2,1-2H3,(H,28,30)/t27-/m0/s1.

What are the key properties of (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide?

(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide has a molecular weight of 518.68 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide is sourced from PubChem (CID 57402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).