tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate

C19H20Cl2FNO4S — CID 68620189

IUPACtert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc(-c2ccc(F)cc2)c(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C19H20Cl2FNO4S/c1-19(2,3)27-16(24)11-23(28(4,25)26)15-10-9-14(17(20)18(15)21)12-5-7-13(22)8-6-12/h5-10H,11H2,1-4H3
InChIKeyTWXRUDBLTXGEHP-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate

tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate (PubChem CID 68620189) has the molecular formula C19H20Cl2FNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate
PubChem CID68620189
Molecular FormulaC19H20Cl2FNO4S
Molecular Weight448.34 g/mol
Exact Mass447.05
IUPAC Nametert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc(-c2ccc(F)cc2)c(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C19H20Cl2FNO4S/c1-19(2,3)27-16(24)11-23(28(4,25)26)15-10-9-14(17(20)18(15)21)12-5-7-13(22)8-6-12/h5-10H,11H2,1-4H3
InChIKeyTWXRUDBLTXGEHP-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate?
The IUPAC name of tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate (CID 68620189) is tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate.
What is the SMILES notation for tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate?
The canonical SMILES for tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate is CC(C)(C)OC(=O)CN(c1ccc(-c2ccc(F)cc2)c(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate?
The InChIKey is TWXRUDBLTXGEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNO4S/c1-19(2,3)27-16(24)11-23(28(4,25)26)15-10-9-14(17(20)18(15)21)12-5-7-13(22)8-6-12/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate?
tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate has a molecular weight of 448.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate is sourced from PubChem (CID 68620189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).