(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane

C21H21NO2S — CID 134956224

IUPAC(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@]3(C3=CCc4ccccc43)C2)cc1
InChIInChI=1S/C21H21NO2S/c1-15-6-9-18(10-7-15)25(23,24)22-13-17-12-21(17,14-22)20-11-8-16-4-2-3-5-19(16)20/h2-7,9-11,17H,8,12-14H2,1H3/t17-,21-/m1/s1
InChIKeyUVNXTPUMHZZKNO-DYESRHJHSA-N
MW351.47 g/mol
LogP3.65
Rot. Bonds3

About (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane

(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane (PubChem CID 134956224) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane
PubChem CID134956224
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@]3(C3=CCc4ccccc43)C2)cc1
InChIInChI=1S/C21H21NO2S/c1-15-6-9-18(10-7-15)25(23,24)22-13-17-12-21(17,14-22)20-11-8-16-4-2-3-5-19(16)20/h2-7,9-11,17H,8,12-14H2,1H3/t17-,21-/m1/s1
InChIKeyUVNXTPUMHZZKNO-DYESRHJHSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide
CID 162399997
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
3-[(4-methylphenyl)sulfonylmethyl]-1H-indene
CID 102313877
[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate
CID 177467500

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane (CID 134956224) is (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@@]3(C3=CCc4ccccc43)C2)cc1.
What is the InChIKey of (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is UVNXTPUMHZZKNO-DYESRHJHSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-15-6-9-18(10-7-15)25(23,24)22-13-17-12-21(17,14-22)20-11-8-16-4-2-3-5-19(16)20/h2-7,9-11,17H,8,12-14H2,1H3/t17-,21-/m1/s1.
What are the key properties of (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane?
(1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 351.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(3H-inden-1-yl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 134956224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).