(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

C20H28F2N2O3S — CID 168996202

IUPAC(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCC1CCN(C2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H28F2N2O3S/c1-14-8-10-23(11-9-14)17-12-15-2-3-16(13-17)24(15)28(25,26)19-6-4-18(5-7-19)27-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16+,17?
InChIKeyIQNGPAQAJTUAJA-SJPCQFCGSA-N
MW414.52 g/mol
LogP3.70
Rot. Bonds5

About (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 168996202) has the molecular formula C20H28F2N2O3S and a molecular weight of 414.52 g/mol. Its IUPAC name is (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID168996202
Molecular FormulaC20H28F2N2O3S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Name(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCC1CCN(C2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H28F2N2O3S/c1-14-8-10-23(11-9-14)17-12-15-2-3-16(13-17)24(15)28(25,26)19-6-4-18(5-7-19)27-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16+,17?
InChIKeyIQNGPAQAJTUAJA-SJPCQFCGSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-(pyrrolidin-1-yl)piperidine
CID 1121648
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 715058
1-[2-[(2R)-1-[3-(2-(18F)fluoroethoxy)phenyl]sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 168283760
Tasin-1
CID 1329829
(1S,4S)-2-(4-methoxyphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192962
1'-((4-(Difluoromethoxy)phenyl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308421
1-[1-[4-(Difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-methylpiperidine
CID 118314260
4-Methyl-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]piperidine
CID 141659834
4-Methyl-1-[1-(4-phenylmethoxyphenyl)sulfonylpiperidin-4-yl]piperidine
CID 146628088
1-[1-(3,4-Dimethoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 146628301
4-Methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]piperidine
CID 146666610
1-(4-Methoxyphenyl)sulfonyl-4-piperidin-1-ylpiperidine
CID 660285

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (CID 168996202) is (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is CC1CCN(C2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is IQNGPAQAJTUAJA-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H28F2N2O3S/c1-14-8-10-23(11-9-14)17-12-15-2-3-16(13-17)24(15)28(25,26)19-6-4-18(5-7-19)27-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16+,17?.
What are the key properties of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 414.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 168996202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).