(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane

C23H30N2O3S — CID 135209497

IUPAC(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1[C@@H](c2ccccc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21
InChIInChI=1S/C23H30N2O3S/c1-18-10-6-7-13-22(18)29(26,27)24-14-8-9-15-25-20(16-24)23(21(25)17-28-2)19-11-4-3-5-12-19/h3-7,10-13,20-21,23H,8-9,14-17H2,1-2H3/t20?,21-,23+/m1/s1
InChIKeyRLAQTSROPJDPCT-VBFAWGIDSA-N
MW414.57 g/mol
LogP3.26
Rot. Bonds5

About (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane

(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane (PubChem CID 135209497) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

Compound Name(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane
PubChem CID135209497
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1[C@@H](c2ccccc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21
InChIInChI=1S/C23H30N2O3S/c1-18-10-6-7-13-22(18)29(26,27)24-14-8-9-15-25-20(16-24)23(21(25)17-28-2)19-11-4-3-5-12-19/h3-7,10-13,20-21,23H,8-9,14-17H2,1-2H3/t20?,21-,23+/m1/s1
InChIKeyRLAQTSROPJDPCT-VBFAWGIDSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol
CID 135209522
(9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
CID 135209624
4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol
CID 167269803
(8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
CID 122651529
[(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
[(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
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504
[(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,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813
[(8R,9S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135213062
(8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
CID 167269673

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane?
The IUPAC name of (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane (CID 135209497) is (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane.
What is the SMILES notation for (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane?
The canonical SMILES for (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1[C@@H](c2ccccc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.
What is the InChIKey of (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane?
The InChIKey is RLAQTSROPJDPCT-VBFAWGIDSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-18-10-6-7-13-22(18)29(26,27)24-14-8-9-15-25-20(16-24)23(21(25)17-28-2)19-11-4-3-5-12-19/h3-7,10-13,20-21,23H,8-9,14-17H2,1-2H3/t20?,21-,23+/m1/s1.
What are the key properties of (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane?
(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 414.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 135209497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).