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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).