(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione

C20H19NO4S — CID 122233237

IUPAC(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(C)C[C@]3(c3ccccc3)C(=O)C2=O)cc1
InChIInChI=1S/C20H19NO4S/c1-14-8-10-16(11-9-14)26(24,25)21-13-19(2)12-20(19,17(22)18(21)23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyBIDPGEDAJBBZSF-PMACEKPBSA-N
MW369.44 g/mol
LogP2.44
Rot. Bonds3

About (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione

(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione (PubChem CID 122233237) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione.

Molecular Properties

Compound Name(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione
PubChem CID122233237
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(C)C[C@]3(c3ccccc3)C(=O)C2=O)cc1
InChIInChI=1S/C20H19NO4S/c1-14-8-10-16(11-9-14)26(24,25)21-13-19(2)12-20(19,17(22)18(21)23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyBIDPGEDAJBBZSF-PMACEKPBSA-N
XLogP2.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1H-indol-2-one
CID 139845178
3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene
CID 101441669
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylsulfanylpiperidin-2-one
CID 10248904
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
5-methyl-1-(4-methylphenyl)sulfonyl-6-phenyl-2H-pyridine
CID 102581556

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione?
The IUPAC name of (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione (CID 122233237) is (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione.
What is the SMILES notation for (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione?
The canonical SMILES for (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione is Cc1ccc(S(=O)(=O)N2C[C@]3(C)C[C@]3(c3ccccc3)C(=O)C2=O)cc1.
What is the InChIKey of (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione?
The InChIKey is BIDPGEDAJBBZSF-PMACEKPBSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-14-8-10-16(11-9-14)26(24,25)21-13-19(2)12-20(19,17(22)18(21)23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione?
(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione has a molecular weight of 369.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione is sourced from PubChem (CID 122233237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).