methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate

C23H27NO4S — CID 122383838

IUPACmethyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
SMILESCCC[C@@H]1CC=C([C@@H](C(=O)OC)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO4S/c1-4-8-19-13-16-21(22(23(25)28-3)18-9-6-5-7-10-18)24(19)29(26,27)20-14-11-17(2)12-15-20/h5-7,9-12,14-16,19,22H,4,8,13H2,1-3H3/t19-,22+/m1/s1
InChIKeyDKWIVNWZEFRRJQ-KNQAVFIVSA-N
MW413.54 g/mol
LogP4.40
Rot. Bonds7

About methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate

methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate (PubChem CID 122383838) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
PubChem CID122383838
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namemethyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
SMILESCCC[C@@H]1CC=C([C@@H](C(=O)OC)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO4S/c1-4-8-19-13-16-21(22(23(25)28-3)18-9-6-5-7-10-18)24(19)29(26,27)20-14-11-17(2)12-15-20/h5-7,9-12,14-16,19,22H,4,8,13H2,1-3H3/t19-,22+/m1/s1
InChIKeyDKWIVNWZEFRRJQ-KNQAVFIVSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
methyl (2R)-2-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 146168591
methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
CID 146168586
methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 146168595
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate (CID 122383838) is methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate is CCC[C@@H]1CC=C([C@@H](C(=O)OC)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The InChIKey is DKWIVNWZEFRRJQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-8-19-13-16-21(22(23(25)28-3)18-9-6-5-7-10-18)24(19)29(26,27)20-14-11-17(2)12-15-20/h5-7,9-12,14-16,19,22H,4,8,13H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate has a molecular weight of 413.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate is sourced from PubChem (CID 122383838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).