methyl 2-(pentan-2-ylsulfamoyl)benzoate

C13H19NO4S — CID 3778336

IUPACmethyl 2-(pentan-2-ylsulfamoyl)benzoate
SMILESCCCC(C)NS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO4S/c1-4-7-10(2)14-19(16,17)12-9-6-5-8-11(12)13(15)18-3/h5-6,8-10,14H,4,7H2,1-3H3
InChIKeyTXJOAPPADFMOFA-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-(pentan-2-ylsulfamoyl)benzoate

methyl 2-(pentan-2-ylsulfamoyl)benzoate (PubChem CID 3778336) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2-(pentan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(pentan-2-ylsulfamoyl)benzoate
PubChem CID3778336
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-(pentan-2-ylsulfamoyl)benzoate
SMILESCCCC(C)NS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO4S/c1-4-7-10(2)14-19(16,17)12-9-6-5-8-11(12)13(15)18-3/h5-6,8-10,14H,4,7H2,1-3H3
InChIKeyTXJOAPPADFMOFA-UHFFFAOYSA-N
XLogP1.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate
CID 103836477
methyl 2-(hexan-3-ylsulfamoyl)benzoate
CID 103833550
methyl 2-(pent-4-en-2-ylsulfamoyl)benzoate
CID 103833670
methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
CID 61247386
(2R)-4-hydroxy-2-[(2-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933807
2-bromo-N-pentan-2-ylbenzenesulfonamide
CID 3753439
methyl 2-[(2-hydroxy-1-phenylethyl)sulfamoyl]benzoate
CID 3447772
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
2-(ethylaminomethyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 106067499
methyl 2-[[(1R)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920550
methyl 2-[[(1S)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920549
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pentan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 2-(pentan-2-ylsulfamoyl)benzoate (CID 3778336) is methyl 2-(pentan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-(pentan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-(pentan-2-ylsulfamoyl)benzoate is CCCC(C)NS(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(pentan-2-ylsulfamoyl)benzoate?
The InChIKey is TXJOAPPADFMOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-7-10(2)14-19(16,17)12-9-6-5-8-11(12)13(15)18-3/h5-6,8-10,14H,4,7H2,1-3H3.
What are the key properties of methyl 2-(pentan-2-ylsulfamoyl)benzoate?
methyl 2-(pentan-2-ylsulfamoyl)benzoate has a molecular weight of 285.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pentan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 3778336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).