[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C17H15Cl3N2O5S — CID 46792843

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCC(NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl3N2O5S/c1-9(10-2-4-14(19)15(20)6-10)22-16(23)8-27-17(24)12-7-11(28(21,25)26)3-5-13(12)18/h2-7,9H,8H2,1H3,(H,22,23)(H2,21,25,26)
InChIKeyFLECNUNKIKEFKI-UHFFFAOYSA-N
MW465.74 g/mol
LogP3.33
Rot. Bonds6

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 46792843) has the molecular formula C17H15Cl3N2O5S and a molecular weight of 465.74 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID46792843
Molecular FormulaC17H15Cl3N2O5S
Molecular Weight465.74 g/mol
Exact Mass463.98
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCC(NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl3N2O5S/c1-9(10-2-4-14(19)15(20)6-10)22-16(23)8-27-17(24)12-7-11(28(21,25)26)3-5-13(12)18/h2-7,9H,8H2,1H3,(H,22,23)(H2,21,25,26)
InChIKeyFLECNUNKIKEFKI-UHFFFAOYSA-N
XLogP3.33
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.74
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524366
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890501
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993837
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785802
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 46789450
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602255
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 31395963
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817198

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 46792843) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is CC(NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is FLECNUNKIKEFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O5S/c1-9(10-2-4-14(19)15(20)6-10)22-16(23)8-27-17(24)12-7-11(28(21,25)26)3-5-13(12)18/h2-7,9H,8H2,1H3,(H,22,23)(H2,21,25,26).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 465.74 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 46792843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).