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

C21H16BrF2N3O4S — CID 74221612

IUPAC3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cccc([C@@H](C)n2c(=O)oc3cc(S(=O)(=O)Nc4cccc(F)n4)c(F)cc32)c1Br
InChIInChI=1S/C21H16BrF2N3O4S/c1-11-5-3-6-13(20(11)22)12(2)27-15-9-14(23)17(10-16(15)31-21(27)28)32(29,30)26-19-8-4-7-18(24)25-19/h3-10,12H,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyCAWSRMXYRHAICV-GFCCVEGCSA-N
MW524.34 g/mol
LogP4.75
Rot. Bonds5

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

3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221612) has the molecular formula C21H16BrF2N3O4S and a molecular weight of 524.34 g/mol. Its IUPAC name is 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74221612
Molecular FormulaC21H16BrF2N3O4S
Molecular Weight524.34 g/mol
Exact Mass523.00
IUPAC Name3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cccc([C@@H](C)n2c(=O)oc3cc(S(=O)(=O)Nc4cccc(F)n4)c(F)cc32)c1Br
InChIInChI=1S/C21H16BrF2N3O4S/c1-11-5-3-6-13(20(11)22)12(2)27-15-9-14(23)17(10-16(15)31-21(27)28)32(29,30)26-19-8-4-7-18(24)25-19/h3-10,12H,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyCAWSRMXYRHAICV-GFCCVEGCSA-N
XLogP4.75
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 74222318
CID 74222318
CID 74222826
CID 74222826
CID 74222919
CID 74222919
CID 74221608
CID 74221608
CID 74221609
CID 74221609
CID 74221610
CID 74221610
CID 74221611
CID 74221611
CID 74221613
CID 74221613
CID 74221614
CID 74221614
CID 74221615
CID 74221615
CID 74221616
CID 74221616
CID 74221617
CID 74221617

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221612) is 3-[(1R)-1-(2-bromo-3-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-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1cccc([C@@H](C)n2c(=O)oc3cc(S(=O)(=O)Nc4cccc(F)n4)c(F)cc32)c1Br.
What is the InChIKey of 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is CAWSRMXYRHAICV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16BrF2N3O4S/c1-11-5-3-6-13(20(11)22)12(2)27-15-9-14(23)17(10-16(15)31-21(27)28)32(29,30)26-19-8-4-7-18(24)25-19/h3-10,12H,1-2H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 524.34 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).