ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate

C12H16FNO4S — CID 24754385

IUPACethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-4-18-12(15)8(2)9-5-6-11(10(13)7-9)14-19(3,16)17/h5-8,14H,4H2,1-3H3
InChIKeyDSMWVAJRZNTXBA-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.86
Rot. Bonds5

About ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate

ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate (PubChem CID 24754385) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate
PubChem CID24754385
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Nameethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-4-18-12(15)8(2)9-5-6-11(10(13)7-9)14-19(3,16)17/h5-8,14H,4H2,1-3H3
InChIKeyDSMWVAJRZNTXBA-UHFFFAOYSA-N
XLogP1.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

p-Aminophenylacetic acid ethyl ester
CID 225219
n-Butyl 4-aminophenylacetate
CID 12238924
3-(4-methylphenyl)-4-(4-methylsulfonamidophenyl)-2(5H)furanone
CID 16126757
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-phenylmethoxypropanamide
CID 11748895
Methyl 2-(4-aminophenyl)propionate
CID 3016109
[2-[(3,4-Dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]acetyl]oxypropyl] 2,2-dimethylpropanoate
CID 44313361
4-(4-methylsulfonamidophenyl)-3-phenyl-2(5H)furanone
CID 44422372
3-(4-fluorophenyl)-4-(4-methylsulfonamidophenyl)-2(5H)furanone
CID 44422376
Dimethyl 2-(4-aminophenyl)malonate
CID 3814506
2-[4-(Methanesulfonamido)phenyl]propanoic acid
CID 44427700
2-[4-(Propan-2-ylsulfonylamino)phenyl]propanoic acid
CID 44427701
2-(4-{[(Trifluoromethyl)sulfonyl]amino}phenyl)propanoicacid
CID 44427710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate?
The IUPAC name of ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate (CID 24754385) is ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate is CCOC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate?
The InChIKey is DSMWVAJRZNTXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-4-18-12(15)8(2)9-5-6-11(10(13)7-9)14-19(3,16)17/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate?
ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoate is sourced from PubChem (CID 24754385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).