[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

C22H27NO7S — CID 2625925

IUPAC[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H27NO7S/c1-6-23(7-2)31(26,27)18-10-8-9-16(13-18)22(25)30-15(3)21(24)19-12-11-17(28-4)14-20(19)29-5/h8-15H,6-7H2,1-5H3/t15-/m0/s1
InChIKeyBEGUMBZSBCUSAZ-HNNXBMFYSA-N
MW449.53 g/mol
LogP3.16
Rot. Bonds10

About [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2625925) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
PubChem CID2625925
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H27NO7S/c1-6-23(7-2)31(26,27)18-10-8-9-16(13-18)22(25)30-15(3)21(24)19-12-11-17(28-4)14-20(19)29-5/h8-15H,6-7H2,1-5H3/t15-/m0/s1
InChIKeyBEGUMBZSBCUSAZ-HNNXBMFYSA-N
XLogP3.16
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7970099
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 2481912
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 46810080
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (CID 2625925) is [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2ccc(OC)cc2OC)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is BEGUMBZSBCUSAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-6-23(7-2)31(26,27)18-10-8-9-16(13-18)22(25)30-15(3)21(24)19-12-11-17(28-4)14-20(19)29-5/h8-15H,6-7H2,1-5H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2625925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).