4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

C23H19ClFN3O4S2 — CID 122422539

About 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (PubChem CID 122422539) has the molecular formula C23H19ClFN3O4S2 and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
• PubChem CID: 122422539
• Molecular Formula: C23H19ClFN3O4S2
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.05
• IUPAC Name: 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
• SMILES: Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(O[C@H](C)c2nc3ccccc3s2)c(Cl)c1
• InChI: InChI=1S/C23H19ClFN3O4S2/c1-12-8-16(21(29)28-34(3,30)31)18(25)10-15(12)14-9-17(24)22(26-11-14)32-13(2)23-27-19-6-4-5-7-20(19)33-23/h4-11,13H,1-3H3,(H,28,29)/t13-/m1/s1
• InChIKey: QHNDRICPFGSWQW-CYBMUJFWSA-N
• XLogP: 5.29
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

The IUPAC name of 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (CID 122422539) is 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(O[C@H](C)c2nc3ccccc3s2)c(Cl)c1.

What is the InChIKey of 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

The InChIKey is QHNDRICPFGSWQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClFN3O4S2/c1-12-8-16(21(29)28-34(3,30)31)18(25)10-15(12)14-9-17(24)22(26-11-14)32-13(2)23-27-19-6-4-5-7-20(19)33-23/h4-11,13H,1-3H3,(H,28,29)/t13-/m1/s1.

What are the key properties of 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide has a molecular weight of 520.01 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).