ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate

C14H21NO4S — CID 60610967

IUPACethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)NC(C)(C)CC)c1
InChIInChI=1S/C14H21NO4S/c1-5-14(3,4)15-20(17,18)12-9-7-8-11(10-12)13(16)19-6-2/h7-10,15H,5-6H2,1-4H3
InChIKeyQIKGQHFGNQIJAB-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.33
Rot. Bonds6

About ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate

ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate (PubChem CID 60610967) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
PubChem CID60610967
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)NC(C)(C)CC)c1
InChIInChI=1S/C14H21NO4S/c1-5-14(3,4)15-20(17,18)12-9-7-8-11(10-12)13(16)19-6-2/h7-10,15H,5-6H2,1-4H3
InChIKeyQIKGQHFGNQIJAB-UHFFFAOYSA-N
XLogP2.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541670
ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
CID 119975673
diethyl benzene-1,3-dicarboxylate
CID 12491
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
methyl (2S)-2-[(3-acetylphenyl)sulfonylamino]-2-methylbutanoate
CID 94815589
ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120709189
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate
CID 52509170

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate?
The IUPAC name of ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate (CID 60610967) is ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate?
The canonical SMILES for ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate is CCOC(=O)c1cccc(S(=O)(=O)NC(C)(C)CC)c1.
What is the InChIKey of ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate?
The InChIKey is QIKGQHFGNQIJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-14(3,4)15-20(17,18)12-9-7-8-11(10-12)13(16)19-6-2/h7-10,15H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate?
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate has a molecular weight of 299.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 60610967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).