ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate

C18H17F4NO5S — CID 100543118

IUPACethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H17F4NO5S/c1-3-28-17(24)11-23(13-6-4-5-12(9-13)18(20,21)22)29(25,26)14-7-8-16(27-2)15(19)10-14/h4-10H,3,11H2,1-2H3
InChIKeyHRQPKLDMRQAQNT-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.61
Rot. Bonds7

About ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate

ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 100543118) has the molecular formula C18H17F4NO5S and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
PubChem CID100543118
Molecular FormulaC18H17F4NO5S
Molecular Weight435.40 g/mol
Exact Mass435.08
IUPAC Nameethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H17F4NO5S/c1-3-28-17(24)11-23(13-6-4-5-12(9-13)18(20,21)22)29(25,26)14-7-8-16(27-2)15(19)10-14/h4-10H,3,11H2,1-2H3
InChIKeyHRQPKLDMRQAQNT-UHFFFAOYSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate
CID 100541877
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
ethyl 2-(3,5-dichloro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100543464
ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 52689632
methyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100541348
ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43900412
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 30257511
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate (CID 100543118) is ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate is CCOC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is HRQPKLDMRQAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO5S/c1-3-28-17(24)11-23(13-6-4-5-12(9-13)18(20,21)22)29(25,26)14-7-8-16(27-2)15(19)10-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate?
ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 435.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 100543118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).