ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate

C17H16Cl2FNO4S — CID 46190777

IUPACethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H16Cl2FNO4S/c1-3-25-17(22)10-21(26(2,23)24)12-5-6-13(15(19)9-12)11-4-7-14(18)16(20)8-11/h4-9H,3,10H2,1-2H3
InChIKeySWLKQTNGHQLEDG-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate

ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate (PubChem CID 46190777) has the molecular formula C17H16Cl2FNO4S and a molecular weight of 420.29 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate
PubChem CID46190777
Molecular FormulaC17H16Cl2FNO4S
Molecular Weight420.29 g/mol
Exact Mass419.02
IUPAC Nameethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H16Cl2FNO4S/c1-3-25-17(22)10-21(26(2,23)24)12-5-6-13(15(19)9-12)11-4-7-14(18)16(20)8-11/h4-9H,3,10H2,1-2H3
InChIKeySWLKQTNGHQLEDG-UHFFFAOYSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-N-(methylsulfonyl)glycine
CID 846643
methyl N-(3-chloro-4-methylphenyl)-N-(methylsulfonyl)glycinate
CID 675000
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 46190707
ethyl 2-(N-benzyl-3-chloro-4-fluoroanilino)acetate
CID 57894606
ethyl 2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 58009384
ethyl 2-(3-chloro-N-(3-fluoro-4-methylphenyl)sulfonyl-2-methylanilino)acetate
CID 58009723
2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid
CID 68618092
2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid
CID 68618900
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-methoxyethyl)methanesulfonamide
CID 68619182
2-[3-chloro-4-(3-chloro-4-fluorophenyl)-N-methylsulfonylanilino]acetic acid
CID 68619991
tert-butyl 2-[3-chloro-4-(3-chloro-4-fluorophenyl)-N-methylsulfonylanilino]acetate
CID 68620004
tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate
CID 68620189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate (CID 46190777) is ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate is CCOC(=O)CN(c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate?
The InChIKey is SWLKQTNGHQLEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO4S/c1-3-25-17(22)10-21(26(2,23)24)12-5-6-13(15(19)9-12)11-4-7-14(18)16(20)8-11/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate?
ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate has a molecular weight of 420.29 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate is sourced from PubChem (CID 46190777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).