ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate

C13H19FN2O4S — CID 61127209

IUPACethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C13H19FN2O4S/c1-4-20-13(17)8-16(9(2)3)21(18,19)12-6-5-10(14)7-11(12)15/h5-7,9H,4,8,15H2,1-3H3
InChIKeyCHWJKKXYGFAKNJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.37
Rot. Bonds6

About ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate

ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 61127209) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID61127209
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C13H19FN2O4S/c1-4-20-13(17)8-16(9(2)3)21(18,19)12-6-5-10(14)7-11(12)15/h5-7,9H,4,8,15H2,1-3H3
InChIKeyCHWJKKXYGFAKNJ-UHFFFAOYSA-N
XLogP1.37
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.37
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-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61021456
2-amino-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948431
ethyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61022883
ethyl 2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
CID 54901433
ethyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
CID 61125279
2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 43570752
2-[(2-amino-4-methoxyphenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576037
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
CID 94417360
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate (CID 61127209) is ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is CHWJKKXYGFAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-4-20-13(17)8-16(9(2)3)21(18,19)12-6-5-10(14)7-11(12)15/h5-7,9H,4,8,15H2,1-3H3.
What are the key properties of ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate?
ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 318.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 61127209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).