(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine

C18H25NO2S — CID 102456735

IUPAC(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
SMILESC=CC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(C)C(=C)C
InChIInChI=1S/C18H25NO2S/c1-6-7-17-18(5,14(2)3)12-13-19(17)22(20,21)16-10-8-15(4)9-11-16/h6,8-11,17H,1-2,7,12-13H2,3-5H3/t17-,18+/m1/s1
InChIKeyKAUGWQTVAMEIRT-MSOLQXFVSA-N
MW319.47 g/mol
LogP3.92
Rot. Bonds5

About (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine

(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine (PubChem CID 102456735) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
PubChem CID102456735
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
SMILESC=CC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(C)C(=C)C
InChIInChI=1S/C18H25NO2S/c1-6-7-17-18(5,14(2)3)12-13-19(17)22(20,21)16-10-8-15(4)9-11-16/h6,8-11,17H,1-2,7,12-13H2,3-5H3/t17-,18+/m1/s1
InChIKeyKAUGWQTVAMEIRT-MSOLQXFVSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.92
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

5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
CID 54763240
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 14222501
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine?
The IUPAC name of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine (CID 102456735) is (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine.
What is the SMILES notation for (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine?
The canonical SMILES for (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine is C=CC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(C)C(=C)C.
What is the InChIKey of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine?
The InChIKey is KAUGWQTVAMEIRT-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-6-7-17-18(5,14(2)3)12-13-19(17)22(20,21)16-10-8-15(4)9-11-16/h6,8-11,17H,1-2,7,12-13H2,3-5H3/t17-,18+/m1/s1.
What are the key properties of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine?
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine has a molecular weight of 319.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine is sourced from PubChem (CID 102456735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).