3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C16H21NO6S — CID 42988391

IUPAC3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H21NO6S/c1-11(18)12(2)23-16(19)13-5-7-15(8-6-13)24(20,21)17-10-14-4-3-9-22-14/h5-8,12,14,17H,3-4,9-10H2,1-2H3
InChIKeyUGIDHLXYKOSYIT-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.28
Rot. Bonds7

About 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42988391) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42988391
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H21NO6S/c1-11(18)12(2)23-16(19)13-5-7-15(8-6-13)24(20,21)17-10-14-4-3-9-22-14/h5-8,12,14,17H,3-4,9-10H2,1-2H3
InChIKeyUGIDHLXYKOSYIT-UHFFFAOYSA-N
XLogP1.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475277
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-(2-acetamidoethyl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41129794
[(2S)-1-amino-1-oxopropan-2-yl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976905
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
N-[(2S)-1-aminopropan-2-yl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 120508941
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42988391) is 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is CC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is UGIDHLXYKOSYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-11(18)12(2)23-16(19)13-5-7-15(8-6-13)24(20,21)17-10-14-4-3-9-22-14/h5-8,12,14,17H,3-4,9-10H2,1-2H3.
What are the key properties of 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 355.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42988391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).