(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C18H20FNO4S — CID 26880283

IUPAC(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCc1ccc(C)c(OC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20FNO4S/c1-12-5-6-13(2)18(14(12)3)24-17(21)11-20(4)25(22,23)16-9-7-15(19)8-10-16/h5-10H,11H2,1-4H3
InChIKeyRWVLQNMAVAKMFE-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.98
Rot. Bonds5

About (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 26880283) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID26880283
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCc1ccc(C)c(OC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20FNO4S/c1-12-5-6-13(2)18(14(12)3)24-17(21)11-20(4)25(22,23)16-9-7-15(19)8-10-16/h5-10H,11H2,1-4H3
InChIKeyRWVLQNMAVAKMFE-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 1210701
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848821
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55311833
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 26880283) is (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is Cc1ccc(C)c(OC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is RWVLQNMAVAKMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-12-5-6-13(2)18(14(12)3)24-17(21)11-20(4)25(22,23)16-9-7-15(19)8-10-16/h5-10H,11H2,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 365.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 26880283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).