3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid

C18H27N3O2S — CID 178004237

IUPAC3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(N2CCC(CN3CC4CCC(C3)N4)CC2)c1
InChIInChI=1S/C18H27N3O2S/c22-24(23)18-3-1-2-17(10-18)21-8-6-14(7-9-21)11-20-12-15-4-5-16(13-20)19-15/h1-3,10,14-16,19H,4-9,11-13H2,(H,22,23)
InChIKeyWBYAPDAWYZZRNQ-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.92
Rot. Bonds4

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid (PubChem CID 178004237) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid
PubChem CID178004237
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(N2CCC(CN3CC4CCC(C3)N4)CC2)c1
InChIInChI=1S/C18H27N3O2S/c22-24(23)18-3-1-2-17(10-18)21-8-6-14(7-9-21)11-20-12-15-4-5-16(13-20)19-15/h1-3,10,14-16,19H,4-9,11-13H2,(H,22,23)
InChIKeyWBYAPDAWYZZRNQ-UHFFFAOYSA-N
XLogP1.92
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid
CID 178004301
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
CID 178004799
ethane;4-[(3-ethylazetidin-1-yl)methyl]-1-phenylpiperidine
CID 171069599
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]pyrrolidine-3-carboxamide
CID 119902694
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
1-(3-methoxyphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171069764
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine
CID 10316432
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 119871027

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid (CID 178004237) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid.
What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid is O=S(O)c1cccc(N2CCC(CN3CC4CCC(C3)N4)CC2)c1.
What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
The InChIKey is WBYAPDAWYZZRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-24(23)18-3-1-2-17(10-18)21-8-6-14(7-9-21)11-20-12-15-4-5-16(13-20)19-15/h1-3,10,14-16,19H,4-9,11-13H2,(H,22,23).
What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid has a molecular weight of 349.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid is sourced from PubChem (CID 178004237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).