methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate

C13H19FN2O4S — CID 115421337

IUPACmethyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H19FN2O4S/c1-4-5-16(8-12(17)20-3)21(18,19)10-6-9(2)13(14)11(15)7-10/h6-7H,4-5,8,15H2,1-3H3
InChIKeySQMCDJDYDBPSBY-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.29
Rot. Bonds6

About methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate

methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate (PubChem CID 115421337) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate
PubChem CID115421337
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H19FN2O4S/c1-4-5-16(8-12(17)20-3)21(18,19)10-6-9(2)13(14)11(15)7-10/h6-7H,4-5,8,15H2,1-3H3
InChIKeySQMCDJDYDBPSBY-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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

methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
CID 107326909
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101040
methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate
CID 79899489
5-[(2-methoxy-2-oxoethyl)-propylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60951024
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
methyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 47268116
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
methyl 2-[(4-aminophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate (CID 115421337) is methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate?
The InChIKey is SQMCDJDYDBPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-4-5-16(8-12(17)20-3)21(18,19)10-6-9(2)13(14)11(15)7-10/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate?
methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate has a molecular weight of 318.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 115421337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).