ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate

C17H14Cl2F3NO4S — CID 50893211

IUPACethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2F3NO4S/c1-2-27-16(24)10-23(12-5-3-4-11(8-12)17(20,21)22)28(25,26)13-6-7-14(18)15(19)9-13/h3-9H,2,10H2,1H3
InChIKeyYWQDCVQNXBKFBM-UHFFFAOYSA-N
MW456.27 g/mol
LogP4.77
Rot. Bonds6

About ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate

ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 50893211) has the molecular formula C17H14Cl2F3NO4S and a molecular weight of 456.27 g/mol. Its IUPAC name is ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
PubChem CID50893211
Molecular FormulaC17H14Cl2F3NO4S
Molecular Weight456.27 g/mol
Exact Mass455.00
IUPAC Nameethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2F3NO4S/c1-2-27-16(24)10-23(12-5-3-4-11(8-12)17(20,21)22)28(25,26)13-6-7-14(18)15(19)9-13/h3-9H,2,10H2,1H3
InChIKeyYWQDCVQNXBKFBM-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100543118
ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 52689632
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891171
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125102344
2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893228
2-[N-(4-acetamidophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 50889320
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate (CID 50893211) is ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate is CCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is YWQDCVQNXBKFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO4S/c1-2-27-16(24)10-23(12-5-3-4-11(8-12)17(20,21)22)28(25,26)13-6-7-14(18)15(19)9-13/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 456.27 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 50893211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).