[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C17H23ClN2O7S2 — CID 4538020

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O7S2/c1-4-20(12-7-8-28(23,24)11-12)16(21)10-27-17(22)14-9-13(5-6-15(14)18)29(25,26)19(2)3/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyZOYIAWIIFPQDTL-UHFFFAOYSA-N
MW466.97 g/mol
LogP0.78
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 4538020) has the molecular formula C17H23ClN2O7S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID4538020
Molecular FormulaC17H23ClN2O7S2
Molecular Weight466.97 g/mol
Exact Mass466.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O7S2/c1-4-20(12-7-8-28(23,24)11-12)16(21)10-27-17(22)14-9-13(5-6-15(14)18)29(25,26)19(2)3/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyZOYIAWIIFPQDTL-UHFFFAOYSA-N
XLogP0.78
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 4538020) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is ZOYIAWIIFPQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O7S2/c1-4-20(12-7-8-28(23,24)11-12)16(21)10-27-17(22)14-9-13(5-6-15(14)18)29(25,26)19(2)3/h5-6,9,12H,4,7-8,10-11H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 466.97 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4538020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).