[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C21H24N2O5S — CID 16543203

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-15-9-10-17(29(26,27)23(2)3)13-18(15)22-19(24)14-28-20(25)21(11-12-21)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,22,24)
InChIKeyXGGYKGNTXWSDAW-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.46
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 16543203) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID16543203
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-15-9-10-17(29(26,27)23(2)3)13-18(15)22-19(24)14-28-20(25)21(11-12-21)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,22,24)
InChIKeyXGGYKGNTXWSDAW-UHFFFAOYSA-N
XLogP2.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
1-(2-Fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester
CID 2389343
1-(4-Fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester
CID 2418189
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3336240
[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
[2-[5-(Diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3530632
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 3580644
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3910863
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 5024516

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 16543203) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is XGGYKGNTXWSDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-9-10-17(29(26,27)23(2)3)13-18(15)22-19(24)14-28-20(25)21(11-12-21)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,22,24).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 16543203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).