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

C27H27Cl2N3O5S — CID 66908899

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

2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid (PubChem CID 66908899) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
• PubChem CID: 66908899
• Molecular Formula: C27H27Cl2N3O5S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 575.10
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
• SMILES: CCCCC(C(=O)O)N(c1ccc2cc(-c3noc(C(C)C)n3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H27Cl2N3O5S/c1-4-5-6-24(27(33)34)32(38(35,36)23-14-20(28)13-21(29)15-23)22-10-9-17-11-19(8-7-18(17)12-22)25-30-26(16(2)3)37-31-25/h7-16,24H,4-6H2,1-3H3,(H,33,34)
• InChIKey: RLOLNCUPGJUUKI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	7.16
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-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid (CID 66908899) is 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid.

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

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid is CCCCC(C(=O)O)N(c1ccc2cc(-c3noc(C(C)C)n3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is RLOLNCUPGJUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-4-5-6-24(27(33)34)32(38(35,36)23-14-20(28)13-21(29)15-23)22-10-9-17-11-19(8-7-18(17)12-22)25-30-26(16(2)3)37-31-25/h7-16,24H,4-6H2,1-3H3,(H,33,34).

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

2-[(3,5-dichlorophenyl)sulfonyl-[6-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid has a molecular weight of 576.50 g/mol, XLogP of 7.16, 10 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-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid is sourced from PubChem (CID 66908899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).