3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

C28H26F2N4O4S — CID 74221614

About 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221614) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 74221614
• Molecular Formula: C28H26F2N4O4S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.16
• IUPAC Name: 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
• SMILES: C[C@H](c1cccc(C#C[C@@H]2CCCC[C@@H]2N)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
• InChI: InChI=1S/C28H26F2N4O4S/c1-17(20-8-4-6-18(14-20)12-13-19-7-2-3-9-22(19)31)34-23-15-21(29)25(16-24(23)38-28(34)35)39(36,37)33-27-11-5-10-26(30)32-27/h4-6,8,10-11,14-17,19,22H,2-3,7,9,31H2,1H3,(H,32,33)/t17-,19+,22+/m1/s1
• InChIKey: IYROFIZEFDLGHC-LZNRXBQRSA-N
• XLogP: 4.55
• TPSA: 120.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221614) is 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is C[C@H](c1cccc(C#C[C@@H]2CCCC[C@@H]2N)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.

What is the InChIKey of 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

The InChIKey is IYROFIZEFDLGHC-LZNRXBQRSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-17(20-8-4-6-18(14-20)12-13-19-7-2-3-9-22(19)31)34-23-15-21(29)25(16-24(23)38-28(34)35)39(36,37)33-27-11-5-10-26(30)32-27/h4-6,8,10-11,14-17,19,22H,2-3,7,9,31H2,1H3,(H,32,33)/t17-,19+,22+/m1/s1.

What are the key properties of 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?

3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 552.60 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[3-[2-[(1S,2S)-2-aminocyclohexyl]ethynyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).