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

C26H25NO4S — CID 122383840

IUPACmethyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](C1=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-19-13-15-22(16-14-19)32(29,30)27-23(20-9-5-3-6-10-20)17-18-24(27)25(26(28)31-2)21-11-7-4-8-12-21/h3-16,18,23,25H,17H2,1-2H3/t23-,25-/m0/s1
InChIKeyXQRAUZCIIXADRK-ZCYQVOJMSA-N
MW447.56 g/mol
LogP4.97
Rot. Bonds6

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

methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate (PubChem CID 122383840) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
PubChem CID122383840
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namemethyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](C1=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-19-13-15-22(16-14-19)32(29,30)27-23(20-9-5-3-6-10-20)17-18-24(27)25(26(28)31-2)21-11-7-4-8-12-21/h3-16,18,23,25H,17H2,1-2H3/t23-,25-/m0/s1
InChIKeyXQRAUZCIIXADRK-ZCYQVOJMSA-N
XLogP4.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (4-{(2-fluorobenzyl)[(4-methylphenyl)sulfonyl]amino}phenyl)acetate
CID 3407594
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102618
(2S,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263535
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
1-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (F5)
CID 74981493
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 6610079
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
Methyl-2-(4-(tert-butyl)phenyl)-6-(p-tolyl)-1-tosyl-1,2,5,6-tetrahydropyridine-3-carboxylate (JW1068)
CID 91970633
ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021
Dwkzwchktszxga-uhfffaoysa-
CID 15306355
ethyl 2,6-bis(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
CID 11283329

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate (CID 122383840) is methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate is COC(=O)[C@H](C1=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
The InChIKey is XQRAUZCIIXADRK-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-19-13-15-22(16-14-19)32(29,30)27-23(20-9-5-3-6-10-20)17-18-24(27)25(26(28)31-2)21-11-7-4-8-12-21/h3-16,18,23,25H,17H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate?
methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate has a molecular weight of 447.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate is sourced from PubChem (CID 122383840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).