[(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate

C22H30N2O4S — CID 2317284

IUPAC[(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](CCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-5-24(6-2)29(26,27)20-14-12-19(13-15-20)22(25)28-21(16-17-23(3)4)18-10-8-7-9-11-18/h7-15,21H,5-6,16-17H2,1-4H3/t21-/m1/s1
InChIKeyYMKXXRLCKZLIIR-OAQYLSRUSA-N
MW418.56 g/mol
LogP3.57
Rot. Bonds10

About [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate

[(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2317284) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2317284
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](CCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-5-24(6-2)29(26,27)20-14-12-19(13-15-20)22(25)28-21(16-17-23(3)4)18-10-8-7-9-11-18/h7-15,21H,5-6,16-17H2,1-4H3/t21-/m1/s1
InChIKeyYMKXXRLCKZLIIR-OAQYLSRUSA-N
XLogP3.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2316835
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557690
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
4-(diethylsulfamoyl)-N-(2-phenylbutyl)benzamide
CID 43016057
[2-(N-methylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2431081
1-phenylhexyl benzoate
CID 57263824
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
(2R)-2-[[4-(diethylsulfamoyl)benzoyl]amino]-2-phenylacetic acid
CID 119367792
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 7784744
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557613

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate (CID 2317284) is [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](CCN(C)C)c2ccccc2)cc1.
What is the InChIKey of [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is YMKXXRLCKZLIIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-5-24(6-2)29(26,27)20-14-12-19(13-15-20)22(25)28-21(16-17-23(3)4)18-10-8-7-9-11-18/h7-15,21H,5-6,16-17H2,1-4H3/t21-/m1/s1.
What are the key properties of [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate?
[(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 418.56 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(dimethylamino)-1-phenylpropyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2317284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).