[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

C22H27NO5S — CID 7970099

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C22H27NO5S/c1-6-23(7-2)29(26,27)19-10-8-9-18(14-19)22(25)28-17(5)21(24)20-13-15(3)11-12-16(20)4/h8-14,17H,6-7H2,1-5H3/t17-/m1/s1
InChIKeyIZSBFUNIEUHGHY-QGZVFWFLSA-N
MW417.53 g/mol
LogP3.76
Rot. Bonds8

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (PubChem CID 7970099) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
PubChem CID7970099
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C22H27NO5S/c1-6-23(7-2)29(26,27)19-10-8-9-18(14-19)22(25)28-17(5)21(24)20-13-15(3)11-12-16(20)4/h8-14,17H,6-7H2,1-5H3/t17-/m1/s1
InChIKeyIZSBFUNIEUHGHY-QGZVFWFLSA-N
XLogP3.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2625925
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 46810080
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 8821050
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505781

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (CID 7970099) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is IZSBFUNIEUHGHY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-6-23(7-2)29(26,27)19-10-8-9-18(14-19)22(25)28-17(5)21(24)20-13-15(3)11-12-16(20)4/h8-14,17H,6-7H2,1-5H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 7970099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).