methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate

C16H12ClF4NO4S — CID 100503773

IUPACmethyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClF4NO4S/c1-26-15(23)9-22(27(24,25)12-5-2-10(18)3-6-12)11-4-7-14(17)13(8-11)16(19,20)21/h2-8H,9H2,1H3
InChIKeyLQICPRAORPNKJU-UHFFFAOYSA-N
MW425.79 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate

methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 100503773) has the molecular formula C16H12ClF4NO4S and a molecular weight of 425.79 g/mol. Its IUPAC name is methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
PubChem CID100503773
Molecular FormulaC16H12ClF4NO4S
Molecular Weight425.79 g/mol
Exact Mass425.01
IUPAC Namemethyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClF4NO4S/c1-26-15(23)9-22(27(24,25)12-5-2-10(18)3-6-12)11-4-7-14(17)13(8-11)16(19,20)21/h2-8H,9H2,1H3
InChIKeyLQICPRAORPNKJU-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,5-dichloro-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50892994
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902134
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685788
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43895058
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685141
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685130
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
CID 78878000
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132696578

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate (CID 100503773) is methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate is COC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is LQICPRAORPNKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO4S/c1-26-15(23)9-22(27(24,25)12-5-2-10(18)3-6-12)11-4-7-14(17)13(8-11)16(19,20)21/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 425.79 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 100503773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).