N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

C23H20ClFN4O4S — CID 74221699

About N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221699) has the molecular formula C23H20ClFN4O4S and a molecular weight of 502.96 g/mol. Its IUPAC name is N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 74221699
• Molecular Formula: C23H20ClFN4O4S
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.09
• IUPAC Name: N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
• SMILES: C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccn3)c(F)cc21
• InChI: InChI=1S/C23H20ClFN4O4S/c1-13(16-4-2-3-14-5-7-26-12-17(14)16)29-19-10-18(25)21(11-20(19)33-23(29)30)34(31,32)28-22-9-15(24)6-8-27-22/h2-4,6,8-11,13,26H,5,7,12H2,1H3,(H,27,28)/t13-/m1/s1
• InChIKey: RMTGMIMNRXXNMW-CYBMUJFWSA-N
• XLogP: 3.84
• TPSA: 106.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (CID 74221699) is N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccn3)c(F)cc21.

What is the InChIKey of N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

The InChIKey is RMTGMIMNRXXNMW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/c1-13(16-4-2-3-14-5-7-26-12-17(14)16)29-19-10-18(25)21(11-20(19)33-23(29)30)34(31,32)28-22-9-15(24)6-8-27-22/h2-4,6,8-11,13,26H,5,7,12H2,1H3,(H,27,28)/t13-/m1/s1.

What are the key properties of N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 502.96 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-pyridinyl)-5-fluoro-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).