[4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate

C29H28N4O6S — CID 69397895

About [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate

[4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate (PubChem CID 69397895) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate
• PubChem CID: 69397895
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate
• SMILES: CC(=O)OC1CCC(c2ccc(NC(=O)c3nnc(Nc4cccc(S(=O)(=O)c5ccccc5)c4)o3)cc2)CC1
• InChI: InChI=1S/C29H28N4O6S/c1-19(34)38-24-16-12-21(13-17-24)20-10-14-22(15-11-20)30-27(35)28-32-33-29(39-28)31-23-6-5-9-26(18-23)40(36,37)25-7-3-2-4-8-25/h2-11,14-15,18,21,24H,12-13,16-17H2,1H3,(H,30,35)(H,31,33)
• InChIKey: LPYCJKYCLWXQEH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 140.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate?

The IUPAC name of [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate (CID 69397895) is [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate.

What is the SMILES notation for [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate?

The canonical SMILES for [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate is CC(=O)OC1CCC(c2ccc(NC(=O)c3nnc(Nc4cccc(S(=O)(=O)c5ccccc5)c4)o3)cc2)CC1.

What is the InChIKey of [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate?

The InChIKey is LPYCJKYCLWXQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-19(34)38-24-16-12-21(13-17-24)20-10-14-22(15-11-20)30-27(35)28-32-33-29(39-28)31-23-6-5-9-26(18-23)40(36,37)25-7-3-2-4-8-25/h2-11,14-15,18,21,24H,12-13,16-17H2,1H3,(H,30,35)(H,31,33).

What are the key properties of [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate?

[4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate has a molecular weight of 560.63 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate is sourced from PubChem (CID 69397895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).