8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane

C16H23NO5S2 — CID 90591208

IUPAC8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C2CCC1CC(S(C)(=O)=O)C2
InChIInChI=1S/C16H23NO5S2/c1-11-4-7-15(22-2)16(8-11)24(20,21)17-12-5-6-13(17)10-14(9-12)23(3,18)19/h4,7-8,12-14H,5-6,9-10H2,1-3H3
InChIKeyVDKUZVVDRKKJHP-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.73
Rot. Bonds4

About 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane

8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 90591208) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID90591208
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C2CCC1CC(S(C)(=O)=O)C2
InChIInChI=1S/C16H23NO5S2/c1-11-4-7-15(22-2)16(8-11)24(20,21)17-12-5-6-13(17)10-14(9-12)23(3,18)19/h4,7-8,12-14H,5-6,9-10H2,1-3H3
InChIKeyVDKUZVVDRKKJHP-UHFFFAOYSA-N
XLogP1.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 164632955
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 121164660
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]pyridine
CID 99844527
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane (CID 90591208) is 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane is COc1ccc(C)cc1S(=O)(=O)N1C2CCC1CC(S(C)(=O)=O)C2.
What is the InChIKey of 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is VDKUZVVDRKKJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-11-4-7-15(22-2)16(8-11)24(20,21)17-12-5-6-13(17)10-14(9-12)23(3,18)19/h4,7-8,12-14H,5-6,9-10H2,1-3H3.
What are the key properties of 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane?
8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 373.50 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90591208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).