2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide

C21H23BrN4O4S — CID 100797740

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 100797740) has the molecular formula C21H23BrN4O4S and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 100797740
• Molecular Formula: C21H23BrN4O4S
• Molecular Weight: 507.41 g/mol
• Exact Mass: 506.06
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CC(C)c1nc(Cc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)cc2)no1
• InChI: InChI=1S/C21H23BrN4O4S/c1-14(2)21-24-19(25-30-21)12-15-4-8-17(9-5-15)23-20(27)13-26(3)31(28,29)18-10-6-16(22)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)
• InChIKey: LQZRVRNSZPJJCD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide (CID 100797740) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide is CC(C)c1nc(Cc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)cc2)no1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

The InChIKey is LQZRVRNSZPJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4S/c1-14(2)21-24-19(25-30-21)12-15-4-8-17(9-5-15)23-20(27)13-26(3)31(28,29)18-10-6-16(22)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27).

What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide?

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 507.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 100797740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).