propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate

C17H18FNO4S — CID 50890112

IUPACpropan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
SMILESCC(C)OC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18FNO4S/c1-13(2)23-17(20)12-19(16-11-7-6-10-15(16)18)24(21,22)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyCTRZLOZCOMXNCB-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.97
Rot. Bonds6

About propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate

propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate (PubChem CID 50890112) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
PubChem CID50890112
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Namepropan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
SMILESCC(C)OC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18FNO4S/c1-13(2)23-17(20)12-19(16-11-7-6-10-15(16)18)24(21,22)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyCTRZLOZCOMXNCB-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890448
propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
propan-2-yl 2-(2-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50893485
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
propan-2-yl 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50891408
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(4-ethoxyphenyl)acetamide
CID 1098100
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2,6-diethylphenyl)acetamide
CID 126120612
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 30257028
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-fluoroanilino)acetate
CID 50889178

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
The IUPAC name of propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate (CID 50890112) is propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate.
What is the SMILES notation for propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
The canonical SMILES for propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate is CC(C)OC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
The InChIKey is CTRZLOZCOMXNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-13(2)23-17(20)12-19(16-11-7-6-10-15(16)18)24(21,22)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate has a molecular weight of 351.40 g/mol, XLogP of 2.97, 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-[N-(benzenesulfonyl)-2-fluoroanilino]acetate is sourced from PubChem (CID 50890112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).