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

C22H27NO5S — CID 7694452

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1
InChIInChI=1S/C22H27NO5S/c1-5-17-11-13-18(14-12-17)21(24)16(4)28-22(25)19-9-8-10-20(15-19)29(26,27)23(6-2)7-3/h8-16H,5-7H2,1-4H3/t16-/m0/s1
InChIKeyKLMPBSYYRYYWCN-INIZCTEOSA-N
MW417.53 g/mol
LogP3.71
Rot. Bonds9

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

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (PubChem CID 7694452) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
PubChem CID7694452
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1
InChIInChI=1S/C22H27NO5S/c1-5-17-11-13-18(14-12-17)21(24)16(4)28-22(25)19-9-8-10-20(15-19)29(26,27)23(6-2)7-3/h8-16H,5-7H2,1-4H3/t16-/m0/s1
InChIKeyKLMPBSYYRYYWCN-INIZCTEOSA-N
XLogP3.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[(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-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 43025432
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
[(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
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (CID 7694452) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is CCc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is KLMPBSYYRYYWCN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-5-17-11-13-18(14-12-17)21(24)16(4)28-22(25)19-9-8-10-20(15-19)29(26,27)23(6-2)7-3/h8-16H,5-7H2,1-4H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 7694452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).