(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole

C20H21NO2S — CID 134926258

IUPAC(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)C=C[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H21NO2S/c1-16-8-14-20(15-9-16)24(22,23)21-17(2)10-12-19(21)13-11-18-6-4-3-5-7-18/h3-15,17,19H,1-2H3/b13-11+/t17-,19+/m1/s1
InChIKeyICCHLHVWRJAPGP-RIBQSRIRSA-N
MW339.46 g/mol
LogP4.03
Rot. Bonds4

About (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole

(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole (PubChem CID 134926258) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
PubChem CID134926258
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)C=C[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H21NO2S/c1-16-8-14-20(15-9-16)24(22,23)21-17(2)10-12-19(21)13-11-18-6-4-3-5-7-18/h3-15,17,19H,1-2H3/b13-11+/t17-,19+/m1/s1
InChIKeyICCHLHVWRJAPGP-RIBQSRIRSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
CID 134924612

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole?
The IUPAC name of (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole (CID 134926258) is (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole.
What is the SMILES notation for (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole?
The canonical SMILES for (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole is Cc1ccc(S(=O)(=O)N2[C@H](C)C=C[C@H]2/C=C/c2ccccc2)cc1.
What is the InChIKey of (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole?
The InChIKey is ICCHLHVWRJAPGP-RIBQSRIRSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-16-8-14-20(15-9-16)24(22,23)21-17(2)10-12-19(21)13-11-18-6-4-3-5-7-18/h3-15,17,19H,1-2H3/b13-11+/t17-,19+/m1/s1.
What are the key properties of (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole?
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole has a molecular weight of 339.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole is sourced from PubChem (CID 134926258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).