ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate

C14H21NO4S — CID 51169036

IUPACethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)C(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-5-19-14(16)12-6-8-13(9-7-12)20(17,18)15-11(4)10(2)3/h6-11,15H,5H2,1-4H3
InChIKeySYYWREUVQXTTEY-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate

ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate (PubChem CID 51169036) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
PubChem CID51169036
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)C(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-5-19-14(16)12-6-8-13(9-7-12)20(17,18)15-11(4)10(2)3/h6-11,15H,5H2,1-4H3
InChIKeySYYWREUVQXTTEY-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(hydrazinesulfonyl)benzoate
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ethyl 4-(1-aminopentan-2-ylsulfamoyl)benzoate
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4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
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2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
ethyl 4-(1-pyridin-2-ylethylsulfamoyl)benzoate
CID 4878822
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
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ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate?
The IUPAC name of ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate (CID 51169036) is ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate?
The canonical SMILES for ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate is CCOC(=O)c1ccc(S(=O)(=O)NC(C)C(C)C)cc1.
What is the InChIKey of ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate?
The InChIKey is SYYWREUVQXTTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-19-14(16)12-6-8-13(9-7-12)20(17,18)15-11(4)10(2)3/h6-11,15H,5H2,1-4H3.
What are the key properties of ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate?
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate has a molecular weight of 299.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 51169036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).