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

C28H32N2O3S — CID 54669245

IUPAC[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C28H32N2O3S/c31-20-27-28(25-15-13-24(14-16-25)23-11-5-2-6-12-23)26-19-29(17-7-8-18-30(26)27)34(32,33)21-22-9-3-1-4-10-22/h1-6,9-16,26-28,31H,7-8,17-21H2/t26-,27+,28-/m0/s1
InChIKeyWHMKUWVXPXONRZ-IARZGTGTSA-N
MW476.64 g/mol
LogP4.11
Rot. Bonds6

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

[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669245) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669245
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C28H32N2O3S/c31-20-27-28(25-15-13-24(14-16-25)23-11-5-2-6-12-23)26-19-29(17-7-8-18-30(26)27)34(32,33)21-22-9-3-1-4-10-22/h1-6,9-16,26-28,31H,7-8,17-21H2/t26-,27+,28-/m0/s1
InChIKeyWHMKUWVXPXONRZ-IARZGTGTSA-N
XLogP4.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667166
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8S,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669357
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669245) is [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is WHMKUWVXPXONRZ-IARZGTGTSA-N. The full InChI is InChI=1S/C28H32N2O3S/c31-20-27-28(25-15-13-24(14-16-25)23-11-5-2-6-12-23)26-19-29(17-7-8-18-30(26)27)34(32,33)21-22-9-3-1-4-10-22/h1-6,9-16,26-28,31H,7-8,17-21H2/t26-,27+,28-/m0/s1.
What are the key properties of [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 476.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-6-benzylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).