(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine

C20H23NO2S — CID 100958577

IUPAC(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
SMILESC=C(c1ccccc1)[C@@H]1CC[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO2S/c1-15-9-12-19(13-10-15)24(22,23)21-16(2)11-14-20(21)17(3)18-7-5-4-6-8-18/h4-10,12-13,16,20H,3,11,14H2,1-2H3/t16-,20+/m1/s1
InChIKeyHOHFCLLJCDVHBA-UZLBHIALSA-N
MW341.48 g/mol
LogP4.25
Rot. Bonds4

About (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine

(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine (PubChem CID 100958577) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
PubChem CID100958577
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
SMILESC=C(c1ccccc1)[C@@H]1CC[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO2S/c1-15-9-12-19(13-10-15)24(22,23)21-16(2)11-14-20(21)17(3)18-7-5-4-6-8-18/h4-10,12-13,16,20H,3,11,14H2,1-2H3/t16-,20+/m1/s1
InChIKeyHOHFCLLJCDVHBA-UZLBHIALSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate
CID 164674310
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
CID 58347004
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine?
The IUPAC name of (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine (CID 100958577) is (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine.
What is the SMILES notation for (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine?
The canonical SMILES for (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine is C=C(c1ccccc1)[C@@H]1CC[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine?
The InChIKey is HOHFCLLJCDVHBA-UZLBHIALSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15-9-12-19(13-10-15)24(22,23)21-16(2)11-14-20(21)17(3)18-7-5-4-6-8-18/h4-10,12-13,16,20H,3,11,14H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine?
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine has a molecular weight of 341.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine is sourced from PubChem (CID 100958577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).