2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid

C25H23Cl2N3O5S — CID 66908840

About 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid (PubChem CID 66908840) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid
• PubChem CID: 66908840
• Molecular Formula: C25H23Cl2N3O5S
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.07
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid
• SMILES: CCCCC(C(=O)O)N(c1ccc2cc(-c3nnc(C)o3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H23Cl2N3O5S/c1-3-4-5-23(25(31)32)30(36(33,34)22-13-19(26)12-20(27)14-22)21-9-8-16-10-18(7-6-17(16)11-21)24-29-28-15(2)35-24/h6-14,23H,3-5H2,1-2H3,(H,31,32)
• InChIKey: AVNNRYPUELVJOI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid (CID 66908840) is 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid is CCCCC(C(=O)O)N(c1ccc2cc(-c3nnc(C)o3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid?

The InChIKey is AVNNRYPUELVJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c1-3-4-5-23(25(31)32)30(36(33,34)22-13-19(26)12-20(27)14-22)21-9-8-16-10-18(7-6-17(16)11-21)24-29-28-15(2)35-24/h6-14,23H,3-5H2,1-2H3,(H,31,32).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid has a molecular weight of 548.45 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-methyl-1,3,4-oxadiazol-2-yl)naphthalen-2-yl]amino]hexanoic acid is sourced from PubChem (CID 66908840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).