2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide

C28H28ClFN4O4S — CID 100797891

About 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 100797891) has the molecular formula C28H28ClFN4O4S and a molecular weight of 571.07 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 100797891
• Molecular Formula: C28H28ClFN4O4S
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)Cc2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C28H28ClFN4O4S/c1-18(2)28-32-26(33-38-28)15-20-9-11-21(12-10-20)31-27(35)17-34(16-23-24(29)5-4-6-25(23)30)39(36,37)22-13-7-19(3)8-14-22/h4-14,18H,15-17H2,1-3H3,(H,31,35)
• InChIKey: MPMBKVAQNNCZNX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide (CID 100797891) is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)Cc2c(F)cccc2Cl)cc1.

What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

The InChIKey is MPMBKVAQNNCZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4S/c1-18(2)28-32-26(33-38-28)15-20-9-11-21(12-10-20)31-27(35)17-34(16-23-24(29)5-4-6-25(23)30)39(36,37)22-13-7-19(3)8-14-22/h4-14,18H,15-17H2,1-3H3,(H,31,35).

What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 571.07 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 100797891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).