[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C28H31NO5S — CID 2604571

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C28H31NO5S/c1-19-10-16-24(17-11-19)29(6)35(32,33)25-9-7-8-22(18-25)27(31)34-20(2)26(30)21-12-14-23(15-13-21)28(3,4)5/h7-18,20H,1-6H3/t20-/m0/s1
InChIKeyWYDIXINIOKNPHH-FQEVSTJZSA-N
MW493.63 g/mol
LogP5.55
Rot. Bonds7

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

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2604571) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2604571
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C28H31NO5S/c1-19-10-16-24(17-11-19)29(6)35(32,33)25-9-7-8-22(18-25)27(31)34-20(2)26(30)21-12-14-23(15-13-21)28(3,4)5/h7-18,20H,1-6H3/t20-/m0/s1
InChIKeyWYDIXINIOKNPHH-FQEVSTJZSA-N
XLogP5.55
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(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-(diethylsulfamoyl)benzoate
CID 2505857
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2604571) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is WYDIXINIOKNPHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-19-10-16-24(17-11-19)29(6)35(32,33)25-9-7-8-22(18-25)27(31)34-20(2)26(30)21-12-14-23(15-13-21)28(3,4)5/h7-18,20H,1-6H3/t20-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 493.63 g/mol, XLogP of 5.55, 7 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-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2604571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).