2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

C19H23BrN2O3S2 — CID 52817496

About 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 52817496) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 52817496
• Molecular Formula: C19H23BrN2O3S2
• Molecular Weight: 471.44 g/mol
• Exact Mass: 470.03
• IUPAC Name: 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
• SMILES: CCC[C@@H]1CCc2nc(NC(=O)CS(=O)(=O)Cc3cccc(Br)c3)sc2C1
• InChI: InChI=1S/C19H23BrN2O3S2/c1-2-4-13-7-8-16-17(10-13)26-19(21-16)22-18(23)12-27(24,25)11-14-5-3-6-15(20)9-14/h3,5-6,9,13H,2,4,7-8,10-12H2,1H3,(H,21,22,23)/t13-/m1/s1
• InChIKey: OXGHHXOXAWVQAI-CYBMUJFWSA-N
• XLogP: 4.36
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (CID 52817496) is 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is CCC[C@@H]1CCc2nc(NC(=O)CS(=O)(=O)Cc3cccc(Br)c3)sc2C1.

What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is OXGHHXOXAWVQAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-2-4-13-7-8-16-17(10-13)26-19(21-16)22-18(23)12-27(24,25)11-14-5-3-6-15(20)9-14/h3,5-6,9,13H,2,4,7-8,10-12H2,1H3,(H,21,22,23)/t13-/m1/s1.

What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 471.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 52817496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).