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

C30H33ClN4O4S — CID 100798569

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

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 100798569) has the molecular formula C30H33ClN4O4S and a molecular weight of 581.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 100798569
• Molecular Formula: C30H33ClN4O4S
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C30H33ClN4O4S/c1-19(2)30-33-27(34-39-30)16-23-8-12-26(13-9-23)32-28(36)18-35(17-24-6-10-25(31)11-7-24)40(37,38)29-21(4)14-20(3)15-22(29)5/h6-15,19H,16-18H2,1-5H3,(H,32,36)
• InChIKey: QOTNZMDORVJWAB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide (CID 100798569) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)Cc2ccc(Cl)cc2)c(C)c1.

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

The InChIKey is QOTNZMDORVJWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4S/c1-19(2)30-33-27(34-39-30)16-23-8-12-26(13-9-23)32-28(36)18-35(17-24-6-10-25(31)11-7-24)40(37,38)29-21(4)14-20(3)15-22(29)5/h6-15,19H,16-18H2,1-5H3,(H,32,36).

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

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 581.14 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 100798569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).