(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane

C25H29NO2S — CID 135053897

IUPAC(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C(=C2CCCCC2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C25H29NO2S/c1-18-12-14-21(15-13-18)29(27,28)26-16-22-23(17-26)25(20-10-6-3-7-11-20)24(22)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,22-24H,3,6-7,10-11,16-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyBAGWQVFQGZZXEF-SGNDLWITSA-N
MW407.58 g/mol
LogP5.29
Rot. Bonds3

About (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane

(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane (PubChem CID 135053897) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
PubChem CID135053897
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C(=C2CCCCC2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C25H29NO2S/c1-18-12-14-21(15-13-18)29(27,28)26-16-22-23(17-26)25(20-10-6-3-7-11-20)24(22)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,22-24H,3,6-7,10-11,16-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyBAGWQVFQGZZXEF-SGNDLWITSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
CID 59053091
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
CID 141152631
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane (CID 135053897) is (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane is Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C(=C2CCCCC2)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane?
The InChIKey is BAGWQVFQGZZXEF-SGNDLWITSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-18-12-14-21(15-13-18)29(27,28)26-16-22-23(17-26)25(20-10-6-3-7-11-20)24(22)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,22-24H,3,6-7,10-11,16-17H2,1H3/t22-,23+,24+/m1/s1.
What are the key properties of (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane?
(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane has a molecular weight of 407.58 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 135053897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).