4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C26H25FN4O4S2 — CID 43987978

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

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987978) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987978
• Molecular Formula: C26H25FN4O4S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.13
• IUPAC Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CC1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccn3)c3nc4ccc(F)cc4s3)cc2)CC(C)O1
• InChI: InChI=1S/C26H25FN4O4S2/c1-17-14-30(15-18(2)35-17)37(33,34)22-9-6-19(7-10-22)25(32)31(16-21-5-3-4-12-28-21)26-29-23-11-8-20(27)13-24(23)36-26/h3-13,17-18H,14-16H2,1-2H3
• InChIKey: NHYCKNUIXOMADX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987978) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccn3)c3nc4ccc(F)cc4s3)cc2)CC(C)O1.

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

The InChIKey is NHYCKNUIXOMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-17-14-30(15-18(2)35-17)37(33,34)22-9-6-19(7-10-22)25(32)31(16-21-5-3-4-12-28-21)26-29-23-11-8-20(27)13-24(23)36-26/h3-13,17-18H,14-16H2,1-2H3.

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

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 540.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).