[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C28H32N2O3S — CID 54669382

IUPAC[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1
InChIInChI=1S/C28H32N2O3S/c1-21-8-7-11-25(18-21)34(32,33)29-16-5-6-17-30-26(19-29)28(27(30)20-31)24-14-12-23(13-15-24)22-9-3-2-4-10-22/h2-4,7-15,18,26-28,31H,5-6,16-17,19-20H2,1H3/t26-,27+,28+/m0/s1
InChIKeySUZMMAYJYOJDFY-UPRLRBBYSA-N
MW476.64 g/mol
LogP4.28
Rot. Bonds5

About [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669382) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669382
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1
InChIInChI=1S/C28H32N2O3S/c1-21-8-7-11-25(18-21)34(32,33)29-16-5-6-17-30-26(19-29)28(27(30)20-31)24-14-12-23(13-15-24)22-9-3-2-4-10-22/h2-4,7-15,18,26-28,31H,5-6,16-17,19-20H2,1H3/t26-,27+,28+/m0/s1
InChIKeySUZMMAYJYOJDFY-UPRLRBBYSA-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

[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358
[(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,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
[(8S,9S,10R)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666920
[(8S,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668894
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532
3-[4-[(8S,9R,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
CID 54666792
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213113

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669382) is [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1.
What is the InChIKey of [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is SUZMMAYJYOJDFY-UPRLRBBYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-21-8-7-11-25(18-21)34(32,33)29-16-5-6-17-30-26(19-29)28(27(30)20-31)24-14-12-23(13-15-24)22-9-3-2-4-10-22/h2-4,7-15,18,26-28,31H,5-6,16-17,19-20H2,1H3/t26-,27+,28+/m0/s1.
What are the key properties of [(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9R,10S)-6-(3-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,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).