(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C29H32ClN3O6S — CID 23777823

About (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777823) has the molecular formula C29H32ClN3O6S and a molecular weight of 586.11 g/mol. Its IUPAC name is (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777823
• Molecular Formula: C29H32ClN3O6S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.17
• IUPAC Name: (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1ccc(Cl)cc1)[C@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C29H32ClN3O6S/c30-24-11-7-22(8-12-24)15-17-31-33-28(35)29(16-20-40(36,37)26-5-2-1-3-6-26)21-39-27(32-29)23-9-13-25(14-10-23)38-19-4-18-34/h1-3,5-14,31,34H,4,15-21H2,(H,33,35)/t29-/m0/s1
• InChIKey: VDZGBPUAZCHFLE-LJAQVGFWSA-N
• XLogP: 3.34
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	3.34
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777823) is (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccc(Cl)cc1)[C@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is VDZGBPUAZCHFLE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32ClN3O6S/c30-24-11-7-22(8-12-24)15-17-31-33-28(35)29(16-20-40(36,37)26-5-2-1-3-6-26)21-39-27(32-29)23-9-13-25(14-10-23)38-19-4-18-34/h1-3,5-14,31,34H,4,15-21H2,(H,33,35)/t29-/m0/s1.

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

(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 586.11 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).