ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate

C12H17FN2O4S — CID 82844557

IUPACethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H17FN2O4S/c1-3-15(8-12(16)19-4-2)20(17,18)9-5-6-11(14)10(13)7-9/h5-7H,3-4,8,14H2,1-2H3
InChIKeyZTHUUBVZXBATEQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.98
Rot. Bonds6

About ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate

ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 82844557) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
PubChem CID82844557
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H17FN2O4S/c1-3-15(8-12(16)19-4-2)20(17,18)9-5-6-11(14)10(13)7-9/h5-7H,3-4,8,14H2,1-2H3
InChIKeyZTHUUBVZXBATEQ-UHFFFAOYSA-N
XLogP0.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313
ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274
ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate
CID 62680799
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 63288245
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82845498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate (CID 82844557) is ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?
The InChIKey is ZTHUUBVZXBATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-3-15(8-12(16)19-4-2)20(17,18)9-5-6-11(14)10(13)7-9/h5-7H,3-4,8,14H2,1-2H3.
What are the key properties of ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?
ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 304.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 82844557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).