[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C29H34N2O3S — CID 54667742

IUPAC[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29-26-19-30(17-5-6-18-31(26)27(29)20-32)35(33,34)28-8-4-3-7-22(28)2/h3-4,7-16,26-27,29,32H,5-6,17-20H2,1-2H3/t26-,27-,29-/m0/s1
InChIKeyJUKYTNXJPZJGSM-YCVJPRETSA-N
MW490.67 g/mol
LogP4.58
Rot. Bonds5

About [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667742) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667742
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29-26-19-30(17-5-6-18-31(26)27(29)20-32)35(33,34)28-8-4-3-7-22(28)2/h3-4,7-16,26-27,29,32H,5-6,17-20H2,1-2H3/t26-,27-,29-/m0/s1
InChIKeyJUKYTNXJPZJGSM-YCVJPRETSA-N
XLogP4.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10R)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666529
((8R,9S,10S)-9-(3'-fluoro-[1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54667568
((8R,9S,10S)-9-(3'-methyl-[1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54668961
[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667177
[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667987
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
((8R,9S,10S)-9-(2',3'-dimethyl-[1,1'-biphenyl]-4-yl)-6-((2-(trifluoromethyl)phenyl)sulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 135212778
((8R,9S,10S)-9-(2'-methyl-[1,1'-biphenyl]-4-yl)-6-(methylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54667689
((8R,9S,10S)-6-(ethylsulfonyl)-9-(2'-methyl-[1,1'-biphenyl]-4-yl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54668276
((8R,9S,10S)-9-([1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54669345
N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 54651274
[(8R,9S,10R)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666514

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667742) is [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)cc1.
What is the InChIKey of [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is JUKYTNXJPZJGSM-YCVJPRETSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29-26-19-30(17-5-6-18-31(26)27(29)20-32)35(33,34)28-8-4-3-7-22(28)2/h3-4,7-16,26-27,29,32H,5-6,17-20H2,1-2H3/t26-,27-,29-/m0/s1.
What are the key properties of [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 490.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).