[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

C24H31NO5S — CID 2505857

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H31NO5S/c1-7-25(8-2)31(28,29)21-11-9-10-19(16-21)23(27)30-17(3)22(26)18-12-14-20(15-13-18)24(4,5)6/h9-17H,7-8H2,1-6H3/t17-/m0/s1
InChIKeyCRHHWBVABJASLG-KRWDZBQOSA-N
MW445.58 g/mol
LogP4.44
Rot. Bonds8

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505857) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505857
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H31NO5S/c1-7-25(8-2)31(28,29)21-11-9-10-19(16-21)23(27)30-17(3)22(26)18-12-14-20(15-13-18)24(4,5)6/h9-17H,7-8H2,1-6H3/t17-/m0/s1
InChIKeyCRHHWBVABJASLG-KRWDZBQOSA-N
XLogP4.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.44
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-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604568
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604571
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7970099
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 46810080
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2625925
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (CID 2505857) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is CRHHWBVABJASLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-7-25(8-2)31(28,29)21-11-9-10-19(16-21)23(27)30-17(3)22(26)18-12-14-20(15-13-18)24(4,5)6/h9-17H,7-8H2,1-6H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 445.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).