methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate

C12H16FNO4S — CID 51891975

IUPACmethyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO4S/c1-3-14(9-8-12(15)18-2)19(16,17)11-7-5-4-6-10(11)13/h4-7H,3,8-9H2,1-2H3
InChIKeyZFQYJZSLAGTHQX-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.40
Rot. Bonds6

About methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate

methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 51891975) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
PubChem CID51891975
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Namemethyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO4S/c1-3-14(9-8-12(15)18-2)19(16,17)11-7-5-4-6-10(11)13/h4-7H,3,8-9H2,1-2H3
InChIKeyZFQYJZSLAGTHQX-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate
CID 61009932
N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957801
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
N-(2-aminoethyl)-N-ethyl-2-fluorobenzenesulfonamide;ethane
CID 91216358
methyl 3-[2-methoxyethyl-(2-methylphenyl)sulfonylamino]propanoate
CID 79481278
methyl 3-[ethyl(pyridin-3-ylsulfonyl)amino]propanoate
CID 54899558
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
methyl 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-ethylamino]propanoate
CID 61010503
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
CID 166293268

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate (CID 51891975) is methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)c1ccccc1F.
What is the InChIKey of methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is ZFQYJZSLAGTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-14(9-8-12(15)18-2)19(16,17)11-7-5-4-6-10(11)13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate?
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 51891975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).