(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C27H27BrN2O7S — CID 23748861

About (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748861) has the molecular formula C27H27BrN2O7S and a molecular weight of 603.49 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748861
• Molecular Formula: C27H27BrN2O7S
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.07
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NO)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C27H27BrN2O7S/c28-23-10-5-4-9-22(23)24-27(26(32)30-33,15-18-38(34,35)21-7-2-1-3-8-21)29-25(37-24)19-11-13-20(14-12-19)36-17-6-16-31/h1-5,7-14,24,31,33H,6,15-18H2,(H,30,32)/t24-,27-/m0/s1
• InChIKey: UFIZTEOHIYZUEB-IGKIAQTJSA-N
• XLogP: 3.84
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	3.84
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 (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23748861) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NO)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

What is the InChIKey of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is UFIZTEOHIYZUEB-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H27BrN2O7S/c28-23-10-5-4-9-22(23)24-27(26(32)30-33,15-18-38(34,35)21-7-2-1-3-8-21)29-25(37-24)19-11-13-20(14-12-19)36-17-6-16-31/h1-5,7-14,24,31,33H,6,15-18H2,(H,30,32)/t24-,27-/m0/s1.

What are the key properties of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 603.49 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).