1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone

C20H21NO3S — CID 139093823

IUPAC1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]21c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-14-8-10-17(11-9-14)25(23,24)21-12-18-19(15(2)22)20(18,13-21)16-6-4-3-5-7-16/h3-11,18-19H,12-13H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeySSBFZWNDBJMGCK-SLFFLAALSA-N
MW355.46 g/mol
LogP2.77
Rot. Bonds4

About 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone

1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone (PubChem CID 139093823) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
PubChem CID139093823
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]21c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-14-8-10-17(11-9-14)25(23,24)21-12-18-19(15(2)22)20(18,13-21)16-6-4-3-5-7-16/h3-11,18-19H,12-13H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeySSBFZWNDBJMGCK-SLFFLAALSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
CID 139043151
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
CID 74935523
(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
CID 102593211
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one
CID 102175799
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
The IUPAC name of 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone (CID 139093823) is 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
The canonical SMILES for 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone is CC(=O)[C@H]1[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]21c1ccccc1.
What is the InChIKey of 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
The InChIKey is SSBFZWNDBJMGCK-SLFFLAALSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-8-10-17(11-9-14)25(23,24)21-12-18-19(15(2)22)20(18,13-21)16-6-4-3-5-7-16/h3-11,18-19H,12-13H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone has a molecular weight of 355.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone is sourced from PubChem (CID 139093823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).