[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

C20H21ClN2O7S2 — CID 4320222

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H21ClN2O7S2/c1-23(15-5-3-2-4-6-15)32(28,29)16-7-8-18(21)17(11-16)20(25)30-12-19(24)22-14-9-10-31(26,27)13-14/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,24)
InChIKeyMYEUFWONRIYTER-UHFFFAOYSA-N
MW500.98 g/mol
LogP1.63
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 4320222) has the molecular formula C20H21ClN2O7S2 and a molecular weight of 500.98 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID4320222
Molecular FormulaC20H21ClN2O7S2
Molecular Weight500.98 g/mol
Exact Mass500.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H21ClN2O7S2/c1-23(15-5-3-2-4-6-15)32(28,29)16-7-8-18(21)17(11-16)20(25)30-12-19(24)22-14-9-10-31(26,27)13-14/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,24)
InChIKeyMYEUFWONRIYTER-UHFFFAOYSA-N
XLogP1.63
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (CID 4320222) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is MYEUFWONRIYTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S2/c1-23(15-5-3-2-4-6-15)32(28,29)16-7-8-18(21)17(11-16)20(25)30-12-19(24)22-14-9-10-31(26,27)13-14/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,24).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 500.98 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4320222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).