4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C21H23N3O6S3 — CID 5062728

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 5062728) has the molecular formula C21H23N3O6S3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 5062728
• Molecular Formula: C21H23N3O6S3
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.07
• IUPAC Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)CC(C)O1
• InChI: InChI=1S/C21H23N3O6S3/c1-13-11-24(12-14(2)30-13)33(28,29)16-6-4-15(5-7-16)20(25)23-21-22-18-9-8-17(32(3,26)27)10-19(18)31-21/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,25)
• InChIKey: LDGPFPLMTLEAFH-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 5062728) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)CC(C)O1.

What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is LDGPFPLMTLEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S3/c1-13-11-24(12-14(2)30-13)33(28,29)16-6-4-15(5-7-16)20(25)23-21-22-18-9-8-17(32(3,26)27)10-19(18)31-21/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,25).

What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 509.63 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 5062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).