[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C30H36N2O3S — CID 135209504

IUPAC[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccc(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@@H]3CO)cc2)cc1C
InChIInChI=1S/C30H36N2O3S/c1-21-10-11-26(18-23(21)3)24-12-14-25(15-13-24)30-27-19-31(16-6-7-17-32(27)28(30)20-33)36(34,35)29-9-5-4-8-22(29)2/h4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3/t27?,28-,30+/m1/s1
InChIKeyIPNFSWVTITZQJM-YWFRVSMESA-N
MW504.70 g/mol
LogP4.89
Rot. Bonds5

About [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 135209504) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID135209504
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccc(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@@H]3CO)cc2)cc1C
InChIInChI=1S/C30H36N2O3S/c1-21-10-11-26(18-23(21)3)24-12-14-25(15-13-24)30-27-19-31(16-6-7-17-32(27)28(30)20-33)36(34,35)29-9-5-4-8-22(29)2/h4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3/t27?,28-,30+/m1/s1
InChIKeyIPNFSWVTITZQJM-YWFRVSMESA-N
XLogP4.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651324
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209513
[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213062
[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532
[(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668533
[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213113
4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol
CID 167269803
[2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol
CID 135209522

Frequently Asked Questions

What is the IUPAC name of [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 135209504) is [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccc(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@@H]3CO)cc2)cc1C.
What is the InChIKey of [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is IPNFSWVTITZQJM-YWFRVSMESA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-21-10-11-26(18-23(21)3)24-12-14-25(15-13-24)30-27-19-31(16-6-7-17-32(27)28(30)20-33)36(34,35)29-9-5-4-8-22(29)2/h4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3/t27?,28-,30+/m1/s1.
What are the key properties of [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 504.70 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 135209504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).