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

C13H19FN2O4S — CID 79899489

IUPACmethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C13H19FN2O4S/c1-4-5-16(8-13(17)20-3)21(18,19)12-7-10(15)6-11(14)9(12)2/h6-7H,4-5,8,15H2,1-3H3
InChIKeyKQLZSVXFPFYOGK-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.29
Rot. Bonds6

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

methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate (PubChem CID 79899489) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate
PubChem CID79899489
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C13H19FN2O4S/c1-4-5-16(8-13(17)20-3)21(18,19)12-7-10(15)6-11(14)9(12)2/h6-7H,4-5,8,15H2,1-3H3
InChIKeyKQLZSVXFPFYOGK-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

5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
CID 79897254
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101051
5-amino-N-ethyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 79896285
5-amino-3-fluoro-N,2-dimethyl-N-propylbenzenesulfonamide
CID 79896365
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004
methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate
CID 115421337
methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
CID 107326909
5-amino-2,3-dimethyl-N,N-dipropylbenzenesulfonamide
CID 28551352
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913987
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
methyl 2-[(2-methoxy-5-methylphenyl)sulfonyl-propylamino]acetate
CID 61072284
5-amino-2,3-difluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 65020659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate (CID 79899489) is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate?
The InChIKey is KQLZSVXFPFYOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-4-5-16(8-13(17)20-3)21(18,19)12-7-10(15)6-11(14)9(12)2/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate?
methyl 2-[(5-amino-3-fluoro-2-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-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 79899489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).