2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine

C25H27NO3S — CID 101137366

IUPAC2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine
SMILESC=C1CC(C)(CCc2ccccc2)C(c2ccco2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO3S/c1-19-11-13-22(14-12-19)30(27,28)26-20(2)18-25(3,24(26)23-10-7-17-29-23)16-15-21-8-5-4-6-9-21/h4-14,17,24H,2,15-16,18H2,1,3H3
InChIKeyAEDYHJBRZFSXJK-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.88
Rot. Bonds6

About 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine

2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine (PubChem CID 101137366) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine.

Molecular Properties

Compound Name2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine
PubChem CID101137366
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine
SMILESC=C1CC(C)(CCc2ccccc2)C(c2ccco2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO3S/c1-19-11-13-22(14-12-19)30(27,28)26-20(2)18-25(3,24(26)23-10-7-17-29-23)16-15-21-8-5-4-6-9-21/h4-14,17,24H,2,15-16,18H2,1,3H3
InChIKeyAEDYHJBRZFSXJK-UHFFFAOYSA-N
XLogP5.88
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane
CID 50919289
3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101137371
(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818
(7R,9S)-7,9-dimethyl-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(2-phenylethyl)-1-oxa-4-azaspiro[4.5]decane
CID 91930374
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101486933
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26008941
(6R)-6-(furan-2-yl)-5-(4-propylphenyl)sulfonyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733167
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine?
The IUPAC name of 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine (CID 101137366) is 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine.
What is the SMILES notation for 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine?
The canonical SMILES for 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine is C=C1CC(C)(CCc2ccccc2)C(c2ccco2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine?
The InChIKey is AEDYHJBRZFSXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-19-11-13-22(14-12-19)30(27,28)26-20(2)18-25(3,24(26)23-10-7-17-29-23)16-15-21-8-5-4-6-9-21/h4-14,17,24H,2,15-16,18H2,1,3H3.
What are the key properties of 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine?
2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine has a molecular weight of 421.56 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine is sourced from PubChem (CID 101137366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).