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

C16H21ClN2O7S2 — CID 4208958

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O7S2/c1-18(2)28(24,25)12-4-5-14(17)13(8-12)16(21)26-9-15(20)19(3)11-6-7-27(22,23)10-11/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyJNZQYVZURYGHNN-UHFFFAOYSA-N
MW452.94 g/mol
LogP0.39
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 4208958) has the molecular formula C16H21ClN2O7S2 and a molecular weight of 452.94 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID4208958
Molecular FormulaC16H21ClN2O7S2
Molecular Weight452.94 g/mol
Exact Mass452.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O7S2/c1-18(2)28(24,25)12-4-5-14(17)13(8-12)16(21)26-9-15(20)19(3)11-6-7-27(22,23)10-11/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyJNZQYVZURYGHNN-UHFFFAOYSA-N
XLogP0.39
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 4208958) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(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)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is JNZQYVZURYGHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O7S2/c1-18(2)28(24,25)12-4-5-14(17)13(8-12)16(21)26-9-15(20)19(3)11-6-7-27(22,23)10-11/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 452.94 g/mol, XLogP of 0.39, 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] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4208958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).