[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C16H22N2O7S2 — CID 4538293

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O7S2/c1-17(2)27(23,24)14-6-4-5-12(9-14)16(20)25-10-15(19)18(3)13-7-8-26(21,22)11-13/h4-6,9,13H,7-8,10-11H2,1-3H3
InChIKeyIVJMOLZJKPWXPU-UHFFFAOYSA-N
MW418.49 g/mol
LogP-0.26
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 4538293) has the molecular formula C16H22N2O7S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID4538293
Molecular FormulaC16H22N2O7S2
Molecular Weight418.49 g/mol
Exact Mass418.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O7S2/c1-17(2)27(23,24)14-6-4-5-12(9-14)16(20)25-10-15(19)18(3)13-7-8-26(21,22)11-13/h4-6,9,13H,7-8,10-11H2,1-3H3
InChIKeyIVJMOLZJKPWXPU-UHFFFAOYSA-N
XLogP-0.26
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314034
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521078
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 3991647
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506165
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 41144633
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 4538293) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is IVJMOLZJKPWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S2/c1-17(2)27(23,24)14-6-4-5-12(9-14)16(20)25-10-15(19)18(3)13-7-8-26(21,22)11-13/h4-6,9,13H,7-8,10-11H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 418.49 g/mol, XLogP of -0.26, 6 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)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4538293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).