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

C22H24ClN3O4S2 — CID 43974664

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

4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 43974664) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
• PubChem CID: 43974664
• Molecular Formula: C22H24ClN3O4S2
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.09
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
• SMILES: CC(C)Sc1ccc(Cc2nnc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C22H24ClN3O4S2/c1-15(2)31-18-9-5-16(6-10-18)14-21-25-26-22(30-21)24-20(27)4-3-13-32(28,29)19-11-7-17(23)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26,27)
• InChIKey: VWPIAYOTNVPFTF-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

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (CID 43974664) is 4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

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

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is CC(C)Sc1ccc(Cc2nnc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)o2)cc1.

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

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

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

4-(4-chlorophenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)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)sulfonyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 43974664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).