(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane

C23H27NO3S — CID 50919291

IUPAC(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane
SMILESC=C1C[C@@H]2C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H27NO3S/c1-17-8-10-22(11-9-17)28(25,26)24-14-21-13-20(21)12-18(2)23(24)16-27-15-19-6-4-3-5-7-19/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21-,23-/m1/s1
InChIKeyJIBFEAKMEZDBFV-MQSCRBSSSA-N
MW397.54 g/mol
LogP4.17
Rot. Bonds6

About (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane

(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane (PubChem CID 50919291) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane
PubChem CID50919291
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane
SMILESC=C1C[C@@H]2C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H27NO3S/c1-17-8-10-22(11-9-17)28(25,26)24-14-21-13-20(21)12-18(2)23(24)16-27-15-19-6-4-3-5-7-19/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21-,23-/m1/s1
InChIKeyJIBFEAKMEZDBFV-MQSCRBSSSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane?
The IUPAC name of (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane (CID 50919291) is (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane?
The canonical SMILES for (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane is C=C1C[C@@H]2C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane?
The InChIKey is JIBFEAKMEZDBFV-MQSCRBSSSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17-8-10-22(11-9-17)28(25,26)24-14-21-13-20(21)12-18(2)23(24)16-27-15-19-6-4-3-5-7-19/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21-,23-/m1/s1.
What are the key properties of (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane?
(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane has a molecular weight of 397.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane is sourced from PubChem (CID 50919291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).