propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate

C17H17BrFNO4S — CID 50890448

IUPACpropan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17BrFNO4S/c1-12(2)24-17(21)11-20(16-6-4-3-5-15(16)18)25(22,23)14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyRGBFXLYWGBPXAK-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.74
Rot. Bonds6

About propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate

propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate (PubChem CID 50890448) has the molecular formula C17H17BrFNO4S and a molecular weight of 430.30 g/mol. Its IUPAC name is propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
PubChem CID50890448
Molecular FormulaC17H17BrFNO4S
Molecular Weight430.30 g/mol
Exact Mass429.00
IUPAC Namepropan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17BrFNO4S/c1-12(2)24-17(21)11-20(16-6-4-3-5-15(16)18)25(22,23)14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyRGBFXLYWGBPXAK-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(2-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50893485
propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
CID 50890112
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
propan-2-yl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate
CID 50894603
propan-2-yl 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50891408
2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890457
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
CID 50891915

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate (CID 50890448) is propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate is CC(C)OC(=O)CN(c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
The InChIKey is RGBFXLYWGBPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO4S/c1-12(2)24-17(21)11-20(16-6-4-3-5-15(16)18)25(22,23)14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate has a molecular weight of 430.30 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50890448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).