(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane

C17H23NO3S — CID 135078406

IUPAC(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
SMILESC=CCC[C@]12CC[C@@H](OC)C1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3S/c1-4-5-11-17-12-10-15(21-3)16(17)18(17)22(19,20)14-8-6-13(2)7-9-14/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15-,16?,17+,18?/m1/s1
InChIKeyVUAZHQUZBRFKKP-ZLZJIPBDSA-N
MW321.44 g/mol
LogP2.88
Rot. Bonds6

About (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane

(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane (PubChem CID 135078406) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
PubChem CID135078406
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
SMILESC=CCC[C@]12CC[C@@H](OC)C1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3S/c1-4-5-11-17-12-10-15(21-3)16(17)18(17)22(19,20)14-8-6-13(2)7-9-14/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15-,16?,17+,18?/m1/s1
InChIKeyVUAZHQUZBRFKKP-ZLZJIPBDSA-N
XLogP2.88
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134600463
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
CID 159485070
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
1-[(1-but-3-enylcyclopentyl)methyl]-3-(4-methylphenyl)sulfonylurea
CID 102483434
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane (CID 135078406) is (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane is C=CCC[C@]12CC[C@@H](OC)C1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The InChIKey is VUAZHQUZBRFKKP-ZLZJIPBDSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-5-11-17-12-10-15(21-3)16(17)18(17)22(19,20)14-8-6-13(2)7-9-14/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15-,16?,17+,18?/m1/s1.
What are the key properties of (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
(1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane has a molecular weight of 321.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-but-3-enyl-4-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135078406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).