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

C30H37N3O2S — CID 135209568

IUPAC[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2C(C1)[C@H](c1ccc(-c3cccc(C)c3C)cc1)[C@H]2CN
InChIInChI=1S/C30H37N3O2S/c1-21-10-8-11-26(23(21)3)24-13-15-25(16-14-24)30-27(19-31)33-18-7-6-17-32(20-28(30)33)36(34,35)29-12-5-4-9-22(29)2/h4-5,8-16,27-28,30H,6-7,17-20,31H2,1-3H3/t27-,28?,30-/m1/s1
InChIKeyYRALSDVTEMMFJE-VPGOSRHUSA-N
MW503.71 g/mol
LogP4.86
Rot. Bonds5

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

[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine (PubChem CID 135209568) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine.

Molecular Properties

Compound Name[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine
PubChem CID135209568
Molecular FormulaC30H37N3O2S
Molecular Weight503.71 g/mol
Exact Mass503.26
IUPAC Name[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2C(C1)[C@H](c1ccc(-c3cccc(C)c3C)cc1)[C@H]2CN
InChIInChI=1S/C30H37N3O2S/c1-21-10-8-11-26(23(21)3)24-13-15-25(16-14-24)30-27(19-31)33-18-7-6-17-32(20-28(30)33)36(34,35)29-12-5-4-9-22(29)2/h4-5,8-16,27-28,30H,6-7,17-20,31H2,1-3H3/t27-,28?,30-/m1/s1
InChIKeyYRALSDVTEMMFJE-VPGOSRHUSA-N
XLogP4.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
1-[(8R,9R)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]-N-methylmethanamine
CID 135212890
(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
[(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 157113228
[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-(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
[(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,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(1-methylimidazol-2-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 137333701
[(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

Frequently Asked Questions

What is the IUPAC name of [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine?
The IUPAC name of [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine (CID 135209568) is [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine.
What is the SMILES notation for [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine?
The canonical SMILES for [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine is Cc1ccccc1S(=O)(=O)N1CCCCN2C(C1)[C@H](c1ccc(-c3cccc(C)c3C)cc1)[C@H]2CN.
What is the InChIKey of [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine?
The InChIKey is YRALSDVTEMMFJE-VPGOSRHUSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-21-10-8-11-26(23(21)3)24-13-15-25(16-14-24)30-27(19-31)33-18-7-6-17-32(20-28(30)33)36(34,35)29-12-5-4-9-22(29)2/h4-5,8-16,27-28,30H,6-7,17-20,31H2,1-3H3/t27-,28?,30-/m1/s1.
What are the key properties of [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine?
[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine has a molecular weight of 503.71 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine is sourced from PubChem (CID 135209568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).