4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

C22H24ClN3O4S2 — CID 43974931

About 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 43974931) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
• PubChem CID: 43974931
• Molecular Formula: C22H24ClN3O4S2
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.09
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
• SMILES: CC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)CCCSc3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C22H24ClN3O4S2/c1-15(2)32(28,29)19-11-5-16(6-12-19)14-21-25-26-22(30-21)24-20(27)4-3-13-31-18-9-7-17(23)8-10-18/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26,27)
• InChIKey: UJBKSULFMIBPCA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (CID 43974931) is 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is CC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)CCCSc3ccc(Cl)cc3)o2)cc1.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?

The InChIKey is UJBKSULFMIBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-15(2)32(28,29)19-11-5-16(6-12-19)14-21-25-26-22(30-21)24-20(27)4-3-13-31-18-9-7-17(23)8-10-18/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26,27).

What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?

4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 494.04 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 43974931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).