[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate

C24H22N2O5S — CID 2598645

IUPAC[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C#N)c2)cc1
InChIInChI=1S/C24H22N2O5S/c1-18(16-25)31-24(27)20-9-6-10-23(15-20)32(28,29)26(17-19-7-4-3-5-8-19)21-11-13-22(30-2)14-12-21/h3-15,18H,17H2,1-2H3/t18-/m1/s1
InChIKeyXSWKBTOFJLPQSL-GOSISDBHSA-N
MW450.52 g/mol
LogP4.16
Rot. Bonds8

About [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate

[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2598645) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2598645
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C#N)c2)cc1
InChIInChI=1S/C24H22N2O5S/c1-18(16-25)31-24(27)20-9-6-10-23(15-20)32(28,29)26(17-19-7-4-3-5-8-19)21-11-13-22(30-2)14-12-21/h3-15,18H,17H2,1-2H3/t18-/m1/s1
InChIKeyXSWKBTOFJLPQSL-GOSISDBHSA-N
XLogP4.16
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 4802055
(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598663
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020
[2-(cyclopropylamino)-2-oxoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598669
(3-methyl-1,2-oxazol-5-yl)methyl 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 24518829
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2574935
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610500
phenyl 3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoate
CID 2668410
[2-(diethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 40919367

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate (CID 2598645) is [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C#N)c2)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is XSWKBTOFJLPQSL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-18(16-25)31-24(27)20-9-6-10-23(15-20)32(28,29)26(17-19-7-4-3-5-8-19)21-11-13-22(30-2)14-12-21/h3-15,18H,17H2,1-2H3/t18-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 450.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2598645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).