4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide

C26H30N4O6S2 — CID 10231253

About 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide

4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide (PubChem CID 10231253) has the molecular formula C26H30N4O6S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide
• PubChem CID: 10231253
• Molecular Formula: C26H30N4O6S2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1
• InChI: InChI=1S/C26H30N4O6S2/c1-36-22-9-11-23(12-10-22)38(34,35)30(18-25(31)28-17-21-8-5-14-27-16-21)24(26(32)29-33)13-15-37-19-20-6-3-2-4-7-20/h2-12,14,16,24,33H,13,15,17-19H2,1H3,(H,28,31)(H,29,32)
• InChIKey: MMOBDSFVSOBMOV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide?

The IUPAC name of 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide (CID 10231253) is 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide.

What is the SMILES notation for 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide?

The canonical SMILES for 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1.

What is the InChIKey of 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide?

The InChIKey is MMOBDSFVSOBMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S2/c1-36-22-9-11-23(12-10-22)38(34,35)30(18-25(31)28-17-21-8-5-14-27-16-21)24(26(32)29-33)13-15-37-19-20-6-3-2-4-7-20/h2-12,14,16,24,33H,13,15,17-19H2,1H3,(H,28,31)(H,29,32).

What are the key properties of 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide?

4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide has a molecular weight of 558.68 g/mol, XLogP of 2.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]butanamide is sourced from PubChem (CID 10231253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).