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

C21H18F2N4O4S — CID 74222318

IUPAC3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1CN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyQNPVFTFSQQWDEN-GFCCVEGCSA-N
MW460.46 g/mol
LogP3.14
Rot. Bonds6

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

3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74222318) has the molecular formula C21H18F2N4O4S and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74222318
Molecular FormulaC21H18F2N4O4S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1CN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyQNPVFTFSQQWDEN-GFCCVEGCSA-N
XLogP3.14
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74222318) is 3-[(1R)-1-[2-(aminomethyl)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-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is C[C@H](c1ccccc1CN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is QNPVFTFSQQWDEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 460.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-(aminomethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74222318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).