4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide

C22H25N3O6S3 — CID 41072838

About 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41072838) has the molecular formula C22H25N3O6S3 and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 41072838
• Molecular Formula: C22H25N3O6S3
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.09
• IUPAC Name: 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(S(C)(=O)=O)ccc4n3C)cc2)C[C@H](C)O1
• InChI: InChI=1S/C22H25N3O6S3/c1-14-12-25(13-15(2)31-14)34(29,30)17-7-5-16(6-8-17)21(26)23-22-24(3)19-10-9-18(33(4,27)28)11-20(19)32-22/h5-11,14-15H,12-13H2,1-4H3/b23-22-/t14-,15-/m0/s1
• InChIKey: VNSFOMHSWBLRQL-FJKVCDNZSA-N
• XLogP: 2.18
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41072838) is 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(S(C)(=O)=O)ccc4n3C)cc2)C[C@H](C)O1.

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

The InChIKey is VNSFOMHSWBLRQL-FJKVCDNZSA-N. The full InChI is InChI=1S/C22H25N3O6S3/c1-14-12-25(13-15(2)31-14)34(29,30)17-7-5-16(6-8-17)21(26)23-22-24(3)19-10-9-18(33(4,27)28)11-20(19)32-22/h5-11,14-15H,12-13H2,1-4H3/b23-22-/t14-,15-/m0/s1.

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

4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 523.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41072838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).