ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate

C13H19NO4S — CID 86921528

IUPACethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-6-18-13(15)11-7-9(2)10(3)12(8-11)19(16,17)14(4)5/h7-8H,6H2,1-5H3
InChIKeyYPGPNLNEYHWBQD-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.73
Rot. Bonds4

About ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate

ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate (PubChem CID 86921528) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
PubChem CID86921528
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nameethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-6-18-13(15)11-7-9(2)10(3)12(8-11)19(16,17)14(4)5/h7-8H,6H2,1-5H3
InChIKeyYPGPNLNEYHWBQD-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86827232
ethyl 2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-1,3-thiazole-4-carboxylate
CID 55374519
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 99614970
3-(dimethylsulfamoyl)-4,5-dimethyl-N-pentan-3-ylbenzamide
CID 78794431
N-[2-(diethylamino)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 30550464
3-(dimethylsulfamoyl)-N-[2-(2-methoxyethoxy)ethyl]-4,5-dimethylbenzamide
CID 55685521
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(dimethylsulfamoyl)-N,4,5-trimethylbenzamide
CID 26995438
ethyl 4-[3-(dimethylsulfamoyl)-4-methylbenzoyl]piperazine-1-carboxylate
CID 110295888
3-(dimethylsulfamoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethylbenzamide
CID 46522058
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide
CID 166261806
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
The IUPAC name of ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate (CID 86921528) is ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate.
What is the SMILES notation for ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
The canonical SMILES for ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate is CCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
The InChIKey is YPGPNLNEYHWBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-6-18-13(15)11-7-9(2)10(3)12(8-11)19(16,17)14(4)5/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate has a molecular weight of 285.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate is sourced from PubChem (CID 86921528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).