[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C16H14Cl2N2O5S — CID 2607600

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N2O5S/c1-19-26(23,24)12-4-2-3-10(7-12)16(22)25-9-15(21)20-11-5-6-13(17)14(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyLDHJJRQMJBCSJV-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.70
Rot. Bonds6

About [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2607600) has the molecular formula C16H14Cl2N2O5S and a molecular weight of 417.27 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2607600
Molecular FormulaC16H14Cl2N2O5S
Molecular Weight417.27 g/mol
Exact Mass416.00
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N2O5S/c1-19-26(23,24)12-4-2-3-10(7-12)16(22)25-9-15(21)20-11-5-6-13(17)14(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyLDHJJRQMJBCSJV-UHFFFAOYSA-N
XLogP2.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 46789450
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2540998
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2607600) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is LDHJJRQMJBCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5S/c1-19-26(23,24)12-4-2-3-10(7-12)16(22)25-9-15(21)20-11-5-6-13(17)14(18)8-11/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 417.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2607600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).