[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C23H25ClN2O7S2 — CID 3409589

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H25ClN2O7S2/c1-3-12-26(17-7-5-4-6-8-17)35(31,32)19-9-10-21(24)20(14-19)23(28)33-15-22(27)25(2)18-11-13-34(29,30)16-18/h3-10,14,18H,1,11-13,15-16H2,2H3
InChIKeyKZEXODSPXRRDKR-UHFFFAOYSA-N
MW541.05 g/mol
LogP2.52
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 3409589) has the molecular formula C23H25ClN2O7S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID3409589
Molecular FormulaC23H25ClN2O7S2
Molecular Weight541.05 g/mol
Exact Mass540.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H25ClN2O7S2/c1-3-12-26(17-7-5-4-6-8-17)35(31,32)19-9-10-21(24)20(14-19)23(28)33-15-22(27)25(2)18-11-13-34(29,30)16-18/h3-10,14,18H,1,11-13,15-16H2,2H3
InChIKeyKZEXODSPXRRDKR-UHFFFAOYSA-N
XLogP2.52
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
4-[(4-Chlorobenzoyl)(3-methylphenyl)amino]-1,1-dioxidotetrahydro-3-thienyl 4-chlorobenzoate
CID 2857205
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 3589136
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 4300344
[2-[Benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 4881963
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4964369
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16304334
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521144
(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2425054
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 3409589) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is KZEXODSPXRRDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O7S2/c1-3-12-26(17-7-5-4-6-8-17)35(31,32)19-9-10-21(24)20(14-19)23(28)33-15-22(27)25(2)18-11-13-34(29,30)16-18/h3-10,14,18H,1,11-13,15-16H2,2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 541.05 g/mol, XLogP of 2.52, 9 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-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 3409589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).