4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide

C22H23F2N3O4S2 — CID 42126702

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 42126702) has the molecular formula C22H23F2N3O4S2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 42126702
• Molecular Formula: C22H23F2N3O4S2
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.11
• IUPAC Name: 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C22H23F2N3O4S2/c1-4-27-20-18(24)9-16(23)10-19(20)32-22(27)25-21(28)15-5-7-17(8-6-15)33(29,30)26-11-13(2)31-14(3)12-26/h5-10,13-14H,4,11-12H2,1-3H3/b25-22-/t13-,14-/m1/s1
• InChIKey: XAOLJEBGGTXUAV-ZEIVKHDGSA-N
• XLogP: 3.54
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 42126702) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)cc(F)c21.

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

The InChIKey is XAOLJEBGGTXUAV-ZEIVKHDGSA-N. The full InChI is InChI=1S/C22H23F2N3O4S2/c1-4-27-20-18(24)9-16(23)10-19(20)32-22(27)25-21(28)15-5-7-17(8-6-15)33(29,30)26-11-13(2)31-14(3)12-26/h5-10,13-14H,4,11-12H2,1-3H3/b25-22-/t13-,14-/m1/s1.

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

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 495.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 42126702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).