[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate

C20H25N3O8S2 — CID 166207634

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)CCO)cc2)c1
InChIInChI=1S/C20H25N3O8S2/c1-22(2)32(27,28)18-6-4-5-16(13-18)21-19(25)14-31-20(26)15-7-9-17(10-8-15)33(29,30)23(3)11-12-24/h4-10,13,24H,11-12,14H2,1-3H3,(H,21,25)
InChIKeyFMHYKCLSQZCMDR-UHFFFAOYSA-N
MW499.57 g/mol
LogP0.35
Rot. Bonds10

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate (PubChem CID 166207634) has the molecular formula C20H25N3O8S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
PubChem CID166207634
Molecular FormulaC20H25N3O8S2
Molecular Weight499.57 g/mol
Exact Mass499.11
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)CCO)cc2)c1
InChIInChI=1S/C20H25N3O8S2/c1-22(2)32(27,28)18-6-4-5-16(13-18)21-19(25)14-31-20(26)15-7-9-17(10-8-15)33(29,30)23(3)11-12-24/h4-10,13,24H,11-12,14H2,1-3H3,(H,21,25)
InChIKeyFMHYKCLSQZCMDR-UHFFFAOYSA-N
XLogP0.35
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943342
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38243392
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 5004260
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603676

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate (CID 166207634) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)CCO)cc2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate?
The InChIKey is FMHYKCLSQZCMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O8S2/c1-22(2)32(27,28)18-6-4-5-16(13-18)21-19(25)14-31-20(26)15-7-9-17(10-8-15)33(29,30)23(3)11-12-24/h4-10,13,24H,11-12,14H2,1-3H3,(H,21,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate has a molecular weight of 499.57 g/mol, XLogP of 0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 166207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).