8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

C20H28F2N2O3S — CID 176549382

IUPAC8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCOc1cc(F)c(S(=O)(=O)N2C3CCC2CC(N2CCC(C)CC2)C3)c(F)c1
InChIInChI=1S/C20H28F2N2O3S/c1-13-5-7-23(8-6-13)16-9-14-3-4-15(10-16)24(14)28(25,26)20-18(21)11-17(27-2)12-19(20)22/h11-16H,3-10H2,1-2H3
InChIKeyURUALRCXJSNDAR-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.39
Rot. Bonds4

About 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 176549382) has the molecular formula C20H28F2N2O3S and a molecular weight of 414.52 g/mol. Its IUPAC name is 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID176549382
Molecular FormulaC20H28F2N2O3S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Name8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCOc1cc(F)c(S(=O)(=O)N2C3CCC2CC(N2CCC(C)CC2)C3)c(F)c1
InChIInChI=1S/C20H28F2N2O3S/c1-13-5-7-23(8-6-13)16-9-14-3-4-15(10-16)24(14)28(25,26)20-18(21)11-17(27-2)12-19(20)22/h11-16H,3-10H2,1-2H3
InChIKeyURUALRCXJSNDAR-UHFFFAOYSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

1-cyclopropyl-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708600
8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 176549386
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
2,6-difluoro-4-methoxybenzenesulfonyl chloride
CID 54592549
1-(2,6-difluoro-4-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 172655844
1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-amine
CID 153340141
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)piperidine
CID 175937232
1-(2,6-difluorophenyl)sulfonyl-4-(4-methoxypiperidin-1-yl)piperidine
CID 90616613
8-(2-bromo-4,6-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235732
3-(2,6-difluoro-4-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551753
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (CID 176549382) is 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is COc1cc(F)c(S(=O)(=O)N2C3CCC2CC(N2CCC(C)CC2)C3)c(F)c1.
What is the InChIKey of 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is URUALRCXJSNDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O3S/c1-13-5-7-23(8-6-13)16-9-14-3-4-15(10-16)24(14)28(25,26)20-18(21)11-17(27-2)12-19(20)22/h11-16H,3-10H2,1-2H3.
What are the key properties of 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 414.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 176549382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).