ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate

C12H16FNO4S — CID 15118079

IUPACethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO4S/c1-3-18-12(15)8-14(2)19(16,17)9-10-5-4-6-11(13)7-10/h4-7H,3,8-9H2,1-2H3
InChIKeyGZNMFXGZLOUAOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.15
Rot. Bonds6

About ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate

ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate (PubChem CID 15118079) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
PubChem CID15118079
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Nameethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO4S/c1-3-18-12(15)8-14(2)19(16,17)9-10-5-4-6-11(13)7-10/h4-7H,3,8-9H2,1-2H3
InChIKeyGZNMFXGZLOUAOF-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate
CID 15118110
N-(3-amino-2,2-dimethylpropyl)-1-(3-fluorophenyl)-N-methylmethanesulfonamide
CID 119991549
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494
ethyl 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetate
CID 61012542
2-[(3-ethoxyphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118197
ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
ethyl 2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetate
CID 63380673
methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
CID 100504404
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
N-[2-[[3-(2,2-difluoroethyl)phenyl]methylsulfonyl-methylamino]acetyl]propanamide
CID 15118336
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate (CID 15118079) is ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate?
The InChIKey is GZNMFXGZLOUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-18-12(15)8-14(2)19(16,17)9-10-5-4-6-11(13)7-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate?
ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate has a molecular weight of 289.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate is sourced from PubChem (CID 15118079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).