(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

C18H25NO3S — CID 135078635

IUPAC(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
SMILESC=CCC[C@]12CCC[C@@H](OC)[C@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-4-5-12-18-13-6-7-16(22-3)17(18)19(18)23(20,21)15-10-8-14(2)9-11-15/h4,8-11,16-17H,1,5-7,12-13H2,2-3H3/t16-,17-,18+,19?/m1/s1
InChIKeyHLXKKYBPVJWJKH-KAKFPZCNSA-N
MW335.47 g/mol
LogP3.27
Rot. Bonds6

About (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane (PubChem CID 135078635) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
PubChem CID135078635
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
SMILESC=CCC[C@]12CCC[C@@H](OC)[C@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-4-5-12-18-13-6-7-16(22-3)17(18)19(18)23(20,21)15-10-8-14(2)9-11-15/h4,8-11,16-17H,1,5-7,12-13H2,2-3H3/t16-,17-,18+,19?/m1/s1
InChIKeyHLXKKYBPVJWJKH-KAKFPZCNSA-N
XLogP3.27
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane (CID 135078635) is (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane is C=CCC[C@]12CCC[C@@H](OC)[C@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The InChIKey is HLXKKYBPVJWJKH-KAKFPZCNSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-5-12-18-13-6-7-16(22-3)17(18)19(18)23(20,21)15-10-8-14(2)9-11-15/h4,8-11,16-17H,1,5-7,12-13H2,2-3H3/t16-,17-,18+,19?/m1/s1.
What are the key properties of (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane has a molecular weight of 335.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 135078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).