3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate

C24H23NO5S — CID 18286020

IUPAC3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
SMILESCC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO5S/c1-18(26)19(2)30-24(27)21-12-9-15-23(16-21)31(28,29)25(22-13-7-4-8-14-22)17-20-10-5-3-6-11-20/h3-16,19H,17H2,1-2H3
InChIKeyAPBUNODSXFFMNL-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.22
Rot. Bonds8

About 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate

3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate (PubChem CID 18286020) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
PubChem CID18286020
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
SMILESCC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO5S/c1-18(26)19(2)30-24(27)21-12-9-15-23(16-21)31(28,29)25(22-13-7-4-8-14-22)17-20-10-5-3-6-11-20/h3-16,19H,17H2,1-2H3
InChIKeyAPBUNODSXFFMNL-UHFFFAOYSA-N
XLogP4.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 4802055
[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598645
[2-(diethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 40919367
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55374061
[2-(ethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610488
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610500
3-[benzyl(phenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 35810494

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate (CID 18286020) is 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate is CC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate?
The InChIKey is APBUNODSXFFMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-18(26)19(2)30-24(27)21-12-9-15-23(16-21)31(28,29)25(22-13-7-4-8-14-22)17-20-10-5-3-6-11-20/h3-16,19H,17H2,1-2H3.
What are the key properties of 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate?
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate has a molecular weight of 437.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 18286020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).