4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline

C16H31NO4S2 — CID 166282263

IUPAC4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline
SMILESCC12CCCCC1N(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)CCC2
InChIInChI=1S/C16H31NO4S2/c1-15(2,22(4,18)19)11-13-23(20,21)17-12-7-10-16(3)9-6-5-8-14(16)17/h14H,5-13H2,1-4H3
InChIKeyPYZITPPLOCVGEZ-UHFFFAOYSA-N
MW365.56 g/mol
LogP2.57
Rot. Bonds5

About 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline

4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline (PubChem CID 166282263) has the molecular formula C16H31NO4S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline.

Molecular Properties

Compound Name4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline
PubChem CID166282263
Molecular FormulaC16H31NO4S2
Molecular Weight365.56 g/mol
Exact Mass365.17
IUPAC Name4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline
SMILESCC12CCCCC1N(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)CCC2
InChIInChI=1S/C16H31NO4S2/c1-15(2,22(4,18)19)11-13-23(20,21)17-12-7-10-16(3)9-6-5-8-14(16)17/h14H,5-13H2,1-4H3
InChIKeyPYZITPPLOCVGEZ-UHFFFAOYSA-N
XLogP2.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline with MolForge

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Related Compounds

1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid
CID 122070160
5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane
CID 154736561
1-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]piperidine-2-carboxylic acid
CID 79561600
(2R)-1-[2-(1-methylcyclopropyl)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069658
3-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 128975588
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine
CID 112747961
2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521870
2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521871
4-(2-methylpiperidin-1-yl)sulfonylbutanoic acid
CID 43209512
(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069762

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline?
The IUPAC name of 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline (CID 166282263) is 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline.
What is the SMILES notation for 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline?
The canonical SMILES for 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline is CC12CCCCC1N(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)CCC2.
What is the InChIKey of 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline?
The InChIKey is PYZITPPLOCVGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4S2/c1-15(2,22(4,18)19)11-13-23(20,21)17-12-7-10-16(3)9-6-5-8-14(16)17/h14H,5-13H2,1-4H3.
What are the key properties of 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline?
4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline has a molecular weight of 365.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonyl-2,3,4,5,6,7,8,8a-octahydroquinoline is sourced from PubChem (CID 166282263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).