4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C22H25N3O5S3 — CID 41038037

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41038037) has the molecular formula C22H25N3O5S3 and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41038037
• Molecular Formula: C22H25N3O5S3
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)C1
• InChI: InChI=1S/C22H25N3O5S3/c1-14-10-15(2)13-25(12-14)33(29,30)17-6-4-16(5-7-17)21(26)24-22-23-19-9-8-18(32(3,27)28)11-20(19)31-22/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,24,26)/t14-,15-/m0/s1
• InChIKey: FTYISXKCCRKKHE-GJZGRUSLSA-N
• XLogP: 3.62
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 41038037) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)C1.

What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is FTYISXKCCRKKHE-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25N3O5S3/c1-14-10-15(2)13-25(12-14)33(29,30)17-6-4-16(5-7-17)21(26)24-22-23-19-9-8-18(32(3,27)28)11-20(19)31-22/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,24,26)/t14-,15-/m0/s1.

What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 507.66 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41038037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).