methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate

C14H20FNO4S — CID 107326909

IUPACmethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C14H20FNO4S/c1-5-6-16(9-13(17)20-4)21(18,19)14-10(2)7-12(15)8-11(14)3/h7-8H,5-6,9H2,1-4H3
InChIKeyJVCVORCMHVWVCW-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate

methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate (PubChem CID 107326909) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
PubChem CID107326909
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C14H20FNO4S/c1-5-6-16(9-13(17)20-4)21(18,19)14-10(2)7-12(15)8-11(14)3/h7-8H,5-6,9H2,1-4H3
InChIKeyJVCVORCMHVWVCW-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate
CID 115421337
methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202
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
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004
methyl 2-[(2-methoxy-5-methylphenyl)sulfonyl-propylamino]acetate
CID 61072284
methyl 2-[(2-methylpyrazol-3-yl)sulfonyl-propylamino]acetate
CID 104710365
methyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 47268116
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
N-(2-aminoethyl)-4-fluoro-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107329467
3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
CID 107329497
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate (CID 107326909) is methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1c(C)cc(F)cc1C.
What is the InChIKey of methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate?
The InChIKey is JVCVORCMHVWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-5-6-16(9-13(17)20-4)21(18,19)14-10(2)7-12(15)8-11(14)3/h7-8H,5-6,9H2,1-4H3.
What are the key properties of methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate?
methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate has a molecular weight of 317.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 107326909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).