N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide

C17H14BrFN2O4S — CID 71887454

IUPACN-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1
InChIInChI=1S/C17H14BrFN2O4S/c1-2-26(23,24)9-16(22)20-11-4-6-15-14(8-11)21-17(25-15)12-7-10(19)3-5-13(12)18/h3-8H,2,9H2,1H3,(H,20,22)
InChIKeyNBLCOKHGLYEFPD-UHFFFAOYSA-N
MW441.28 g/mol
LogP3.77
Rot. Bonds5

About N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide

N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide (PubChem CID 71887454) has the molecular formula C17H14BrFN2O4S and a molecular weight of 441.28 g/mol. Its IUPAC name is N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide
PubChem CID71887454
Molecular FormulaC17H14BrFN2O4S
Molecular Weight441.28 g/mol
Exact Mass439.98
IUPAC NameN-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1
InChIInChI=1S/C17H14BrFN2O4S/c1-2-26(23,24)9-16(22)20-11-4-6-15-14(8-11)21-17(25-15)12-7-10(19)3-5-13(12)18/h3-8H,2,9H2,1H3,(H,20,22)
InChIKeyNBLCOKHGLYEFPD-UHFFFAOYSA-N
XLogP3.77
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]propanamide
CID 875923
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]butanamide
CID 1369889
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 23828133
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 7333470
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 1327247
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 952231
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
CID 91683600
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide
CID 4714601
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 2275559

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide?
The IUPAC name of N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide (CID 71887454) is N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide.
What is the SMILES notation for N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide?
The canonical SMILES for N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide is CCS(=O)(=O)CC(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1.
What is the InChIKey of N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide?
The InChIKey is NBLCOKHGLYEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4S/c1-2-26(23,24)9-16(22)20-11-4-6-15-14(8-11)21-17(25-15)12-7-10(19)3-5-13(12)18/h3-8H,2,9H2,1H3,(H,20,22).
What are the key properties of N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide?
N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide has a molecular weight of 441.28 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide is sourced from PubChem (CID 71887454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).