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

C28H32N2O3S — CID 54669345

IUPAC[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C28H32N2O3S/c1-21-9-5-6-12-27(21)34(32,33)29-17-7-8-18-30-25(19-29)28(26(30)20-31)24-15-13-23(14-16-24)22-10-3-2-4-11-22/h2-6,9-16,25-26,28,31H,7-8,17-20H2,1H3/t25-,26+,28-/m0/s1
InChIKeyQSRWBSLURHNEHA-REUBFRLUSA-N
MW476.64 g/mol
LogP4.28
Rot. Bonds5

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

[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669345) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669345
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C28H32N2O3S/c1-21-9-5-6-12-27(21)34(32,33)29-17-7-8-18-30-25(19-29)28(26(30)20-31)24-15-13-23(14-16-24)22-10-3-2-4-11-22/h2-6,9-16,25-26,28,31H,7-8,17-20H2,1H3/t25-,26+,28-/m0/s1
InChIKeyQSRWBSLURHNEHA-REUBFRLUSA-N
XLogP4.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.28
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
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
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667742

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669345) is [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is QSRWBSLURHNEHA-REUBFRLUSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-21-9-5-6-12-27(21)34(32,33)29-17-7-8-18-30-25(19-29)28(26(30)20-31)24-15-13-23(14-16-24)22-10-3-2-4-11-22/h2-6,9-16,25-26,28,31H,7-8,17-20H2,1H3/t25-,26+,28-/m0/s1.
What are the key properties of [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 476.64 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).