[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

C21H23ClN2O7S2 — CID 3981250

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H23ClN2O7S2/c1-24(12-15-5-3-2-4-6-15)33(29,30)17-7-8-19(22)18(11-17)21(26)31-13-20(25)23-16-9-10-32(27,28)14-16/h2-8,11,16H,9-10,12-14H2,1H3,(H,23,25)
InChIKeyNKIXFEVPWOZAMJ-UHFFFAOYSA-N
MW515.01 g/mol
LogP1.62
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 3981250) has the molecular formula C21H23ClN2O7S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
PubChem CID3981250
Molecular FormulaC21H23ClN2O7S2
Molecular Weight515.01 g/mol
Exact Mass514.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H23ClN2O7S2/c1-24(12-15-5-3-2-4-6-15)33(29,30)17-7-8-19(22)18(11-17)21(26)31-13-20(25)23-16-9-10-32(27,28)14-16/h2-8,11,16H,9-10,12-14H2,1H3,(H,23,25)
InChIKeyNKIXFEVPWOZAMJ-UHFFFAOYSA-N
XLogP1.62
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate with MolForge

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 3930682
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
2-[[3-(Dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
CID 2373187
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2449368
[2-(Benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2465012
[2-(Benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550536
[2-(Cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599570
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
CID 4692144
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 4693625

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (CID 3981250) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is CN(Cc1ccccc1)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] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is NKIXFEVPWOZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7S2/c1-24(12-15-5-3-2-4-6-15)33(29,30)17-7-8-19(22)18(11-17)21(26)31-13-20(25)23-16-9-10-32(27,28)14-16/h2-8,11,16H,9-10,12-14H2,1H3,(H,23,25).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 515.01 g/mol, XLogP of 1.62, 8 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] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 3981250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).