2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide

C21H21BrN2O3S2 — CID 112827270

About 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 112827270) has the molecular formula C21H21BrN2O3S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 112827270
• Molecular Formula: C21H21BrN2O3S2
• Molecular Weight: 493.45 g/mol
• Exact Mass: 492.02
• IUPAC Name: 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide
• SMILES: CC(C)c1sc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C21H21BrN2O3S2/c1-14(2)20-19(16-6-4-3-5-7-16)24-21(28-20)23-18(25)13-29(26,27)12-15-8-10-17(22)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: APQDTMWZQONDHF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide (CID 112827270) is 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide is CC(C)c1sc(NC(=O)CS(=O)(=O)Cc2ccc(Br)cc2)nc1-c1ccccc1.

What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide?

The InChIKey is APQDTMWZQONDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S2/c1-14(2)20-19(16-6-4-3-5-7-16)24-21(28-20)23-18(25)13-29(26,27)12-15-8-10-17(22)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,24,25).

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

2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 493.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methylsulfonyl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 112827270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).