methyl 4-(butan-2-ylsulfamoyl)benzoate

C12H17NO4S — CID 60681168

IUPACmethyl 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17NO4S/c1-4-9(2)13-18(15,16)11-7-5-10(6-8-11)12(14)17-3/h5-9,13H,4H2,1-3H3
InChIKeyZLNQUOTUFYLWSV-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.55
Rot. Bonds5

About methyl 4-(butan-2-ylsulfamoyl)benzoate

methyl 4-(butan-2-ylsulfamoyl)benzoate (PubChem CID 60681168) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 4-(butan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(butan-2-ylsulfamoyl)benzoate
PubChem CID60681168
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17NO4S/c1-4-9(2)13-18(15,16)11-7-5-10(6-8-11)12(14)17-3/h5-9,13H,4H2,1-3H3
InChIKeyZLNQUOTUFYLWSV-UHFFFAOYSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954841
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
4-(butan-2-ylsulfamoyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 55685376
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954891
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(butan-2-ylsulfamoyl)benzoate (CID 60681168) is methyl 4-(butan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(butan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(butan-2-ylsulfamoyl)benzoate is CCC(C)NS(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(butan-2-ylsulfamoyl)benzoate?
The InChIKey is ZLNQUOTUFYLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-9(2)13-18(15,16)11-7-5-10(6-8-11)12(14)17-3/h5-9,13H,4H2,1-3H3.
What are the key properties of methyl 4-(butan-2-ylsulfamoyl)benzoate?
methyl 4-(butan-2-ylsulfamoyl)benzoate has a molecular weight of 271.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 60681168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).