(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate

C17H18FNO4S — CID 7954223

IUPAC(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
SMILESCc1ccc(C)c(COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H18FNO4S/c1-12-3-4-13(2)14(9-12)11-23-17(20)10-19-24(21,22)16-7-5-15(18)6-8-16/h3-9,19H,10-11H2,1-2H3
InChIKeyVNIDLCNYGMVPQT-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.46
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate

(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 7954223) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
PubChem CID7954223
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
SMILESCc1ccc(C)c(COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H18FNO4S/c1-12-3-4-13(2)14(9-12)11-23-17(20)10-19-24(21,22)16-7-5-15(18)6-8-16/h3-9,19H,10-11H2,1-2H3
InChIKeyVNIDLCNYGMVPQT-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954170
(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55490346
N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 71696139
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954053
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657542
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
2-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-4-methylphenyl)acetamide
CID 9495477
[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954138
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 41350542
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 894224

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate (CID 7954223) is (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate is Cc1ccc(C)c(COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is VNIDLCNYGMVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12-3-4-13(2)14(9-12)11-23-17(20)10-19-24(21,22)16-7-5-15(18)6-8-16/h3-9,19H,10-11H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate?
(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 351.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7954223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).