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

C22H20F2N4O4S — CID 74222923

IUPAC3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1c(CN)cccc1[C@@H](C)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C22H20F2N4O4S/c1-12-14(11-25)5-3-6-15(12)13(2)28-17-9-16(23)19(10-18(17)32-22(28)29)33(30,31)27-21-8-4-7-20(24)26-21/h3-10,13H,11,25H2,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyZAYKJSAONSDCQO-CYBMUJFWSA-N
MW474.49 g/mol
LogP3.44
Rot. Bonds6

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

3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74222923) has the molecular formula C22H20F2N4O4S and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74222923
Molecular FormulaC22H20F2N4O4S
Molecular Weight474.49 g/mol
Exact Mass474.12
IUPAC Name3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1c(CN)cccc1[C@@H](C)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C22H20F2N4O4S/c1-12-14(11-25)5-3-6-15(12)13(2)28-17-9-16(23)19(10-18(17)32-22(28)29)33(30,31)27-21-8-4-7-20(24)26-21/h3-10,13H,11,25H2,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyZAYKJSAONSDCQO-CYBMUJFWSA-N
XLogP3.44
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.44
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-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74222923) is 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]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-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1c(CN)cccc1[C@@H](C)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZAYKJSAONSDCQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F2N4O4S/c1-12-14(11-25)5-3-6-15(12)13(2)28-17-9-16(23)19(10-18(17)32-22(28)29)33(30,31)27-21-8-4-7-20(24)26-21/h3-10,13H,11,25H2,1-2H3,(H,26,27)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]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 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74222923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).