(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane

C19H21NO3S — CID 50919289

IUPAC(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane
SMILESC=CC[C@@]12CC1CN(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccco1
InChIInChI=1S/C19H21NO3S/c1-3-10-19-12-15(19)13-20(18(19)17-5-4-11-23-17)24(21,22)16-8-6-14(2)7-9-16/h3-9,11,15,18H,1,10,12-13H2,2H3/t15?,18-,19+/m0/s1
InChIKeyTWKIQXHMZJFFEB-AOWWOYQVSA-N
MW343.45 g/mol
LogP3.92
Rot. Bonds5

About (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane

(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane (PubChem CID 50919289) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane
PubChem CID50919289
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane
SMILESC=CC[C@@]12CC1CN(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccco1
InChIInChI=1S/C19H21NO3S/c1-3-10-19-12-15(19)13-20(18(19)17-5-4-11-23-17)24(21,22)16-8-6-14(2)7-9-16/h3-9,11,15,18H,1,10,12-13H2,2H3/t15?,18-,19+/m0/s1
InChIKeyTWKIQXHMZJFFEB-AOWWOYQVSA-N
XLogP3.92
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine
CID 101137366
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane (CID 50919289) is (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane is C=CC[C@@]12CC1CN(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccco1.
What is the InChIKey of (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is TWKIQXHMZJFFEB-AOWWOYQVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-10-19-12-15(19)13-20(18(19)17-5-4-11-23-17)24(21,22)16-8-6-14(2)7-9-16/h3-9,11,15,18H,1,10,12-13H2,2H3/t15?,18-,19+/m0/s1.
What are the key properties of (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane?
(1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 343.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(furan-2-yl)-3-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 50919289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).