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

C22H20F2N4O4S — CID 74221611

IUPAC3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1cccc(CCN)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C22H20F2N4O4S/c1-13(15-5-2-4-14(10-15)8-9-25)28-17-11-16(23)19(12-18(17)32-22(28)29)33(30,31)27-21-7-3-6-20(24)26-21/h2-7,10-13H,8-9,25H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyDIPNBDYJEUOWLD-CYBMUJFWSA-N
MW474.49 g/mol
LogP3.18
Rot. Bonds7

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

3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221611) has the molecular formula C22H20F2N4O4S and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74221611
Molecular FormulaC22H20F2N4O4S
Molecular Weight474.49 g/mol
Exact Mass474.12
IUPAC Name3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1cccc(CCN)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C22H20F2N4O4S/c1-13(15-5-2-4-14(10-15)8-9-25)28-17-11-16(23)19(12-18(17)32-22(28)29)33(30,31)27-21-7-3-6-20(24)26-21/h2-7,10-13H,8-9,25H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyDIPNBDYJEUOWLD-CYBMUJFWSA-N
XLogP3.18
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.18
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-[3-(2-aminoethyl)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-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221611) is 3-[(1R)-1-[3-(2-aminoethyl)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-aminoethyl)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-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is C[C@H](c1cccc(CCN)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is DIPNBDYJEUOWLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F2N4O4S/c1-13(15-5-2-4-14(10-15)8-9-25)28-17-11-16(23)19(12-18(17)32-22(28)29)33(30,31)27-21-7-3-6-20(24)26-21/h2-7,10-13H,8-9,25H2,1H3,(H,26,27)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[3-(2-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 474.49 g/mol, XLogP of 3.18, 7 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-aminoethyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).