methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate

C12H13ClF3NO4S — CID 50893328

IUPACmethyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCCS(=O)(=O)N(CC(=O)OC)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NO4S/c1-3-22(19,20)17(7-11(18)21-2)10-6-8(12(14,15)16)4-5-9(10)13/h4-6H,3,7H2,1-2H3
InChIKeyVDJAHDUIKHBCDY-UHFFFAOYSA-N
MW359.75 g/mol
LogP2.69
Rot. Bonds5

About methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate

methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate (PubChem CID 50893328) has the molecular formula C12H13ClF3NO4S and a molecular weight of 359.75 g/mol. Its IUPAC name is methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate
PubChem CID50893328
Molecular FormulaC12H13ClF3NO4S
Molecular Weight359.75 g/mol
Exact Mass359.02
IUPAC Namemethyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCCS(=O)(=O)N(CC(=O)OC)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NO4S/c1-3-22(19,20)17(7-11(18)21-2)10-6-8(12(14,15)16)4-5-9(10)13/h4-6H,3,7H2,1-2H3
InChIKeyVDJAHDUIKHBCDY-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylpropane-1-sulfonamide
CID 110604267
methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261
propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate
CID 50889378
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 22193695
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690319
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721
1-chloro-2-[methyl(propylsulfamoyl)amino]-4-(trifluoromethyl)benzene
CID 110613248
3-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 100513742
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
2-[2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetic acid
CID 50893609
N-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]ethyl]cyclobutanecarboxamide
CID 113071268
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetate
CID 78902028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate (CID 50893328) is methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate is CCS(=O)(=O)N(CC(=O)OC)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate?
The InChIKey is VDJAHDUIKHBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO4S/c1-3-22(19,20)17(7-11(18)21-2)10-6-8(12(14,15)16)4-5-9(10)13/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate?
methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate has a molecular weight of 359.75 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 50893328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).