[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate

C18H18ClFN2O5S — CID 46608995

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H18ClFN2O5S/c1-21-28(25,26)13-8-6-12(7-9-13)18(24)27-11-17(23)22(2)10-14-15(19)4-3-5-16(14)20/h3-9,21H,10-11H2,1-2H3
InChIKeyHMIHQIGALCIKSG-UHFFFAOYSA-N
MW428.87 g/mol
LogP2.20
Rot. Bonds7

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate (PubChem CID 46608995) has the molecular formula C18H18ClFN2O5S and a molecular weight of 428.87 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
PubChem CID46608995
Molecular FormulaC18H18ClFN2O5S
Molecular Weight428.87 g/mol
Exact Mass428.06
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H18ClFN2O5S/c1-21-28(25,26)13-8-6-12(7-9-13)18(24)27-11-17(23)22(2)10-14-15(19)4-3-5-16(14)20/h3-9,21H,10-11H2,1-2H3
InChIKeyHMIHQIGALCIKSG-UHFFFAOYSA-N
XLogP2.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30474693
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323826
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46684915
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601
(2-chloro-6-fluorophenyl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475796
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chlorophenyl)sulfonyl-N-methylacetamide
CID 34391326
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate (CID 46608995) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The InChIKey is HMIHQIGALCIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S/c1-21-28(25,26)13-8-6-12(7-9-13)18(24)27-11-17(23)22(2)10-14-15(19)4-3-5-16(14)20/h3-9,21H,10-11H2,1-2H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate has a molecular weight of 428.87 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46608995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).