(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane

C27H27NO2S — CID 139043151

IUPAC(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)[C@@]3([C@@H]3C[C@H]3c3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO2S/c1-19-12-14-22(15-13-19)31(29,30)28-17-25-26(21-10-6-3-7-11-21)27(25,18-28)24-16-23(24)20-8-4-2-5-9-20/h2-15,23-26H,16-18H2,1H3/t23-,24+,25-,26-,27+/m0/s1
InChIKeyCLYNVYOJVSKQIW-PWTLFHGOSA-N
MW429.59 g/mol
LogP5.20
Rot. Bonds5

About (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane

(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 139043151) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
PubChem CID139043151
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)[C@@]3([C@@H]3C[C@H]3c3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO2S/c1-19-12-14-22(15-13-19)31(29,30)28-17-25-26(21-10-6-3-7-11-21)27(25,18-28)24-16-23(24)20-8-4-2-5-9-20/h2-15,23-26H,16-18H2,1H3/t23-,24+,25-,26-,27+/m0/s1
InChIKeyCLYNVYOJVSKQIW-PWTLFHGOSA-N
XLogP5.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
CID 102291077
(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
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane (CID 139043151) is (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)[C@@]3([C@@H]3C[C@H]3c3ccccc3)C2)cc1.
What is the InChIKey of (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is CLYNVYOJVSKQIW-PWTLFHGOSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-19-12-14-22(15-13-19)31(29,30)28-17-25-26(21-10-6-3-7-11-21)27(25,18-28)24-16-23(24)20-8-4-2-5-9-20/h2-15,23-26H,16-18H2,1H3/t23-,24+,25-,26-,27+/m0/s1.
What are the key properties of (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 429.59 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 139043151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).