1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide

C21H22BrN3O4S2 — CID 100532174

About 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide (PubChem CID 100532174) has the molecular formula C21H22BrN3O4S2 and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
• PubChem CID: 100532174
• Molecular Formula: C21H22BrN3O4S2
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.02
• IUPAC Name: 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
• SMILES: Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)ccc21
• InChI: InChI=1S/C21H22BrN3O4S2/c1-24-18-6-5-17(12-19(18)30-21(24)27)23-20(26)15-7-9-25(10-8-15)31(28,29)13-14-3-2-4-16(22)11-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,23,26)
• InChIKey: QYEQCKDIXNLPTH-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide (CID 100532174) is 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide is Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)ccc21.

What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

The InChIKey is QYEQCKDIXNLPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S2/c1-24-18-6-5-17(12-19(18)30-21(24)27)23-20(26)15-7-9-25(10-8-15)31(28,29)13-14-3-2-4-16(22)11-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,23,26).

What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide has a molecular weight of 524.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100532174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).