3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid

C17H25N3O2S — CID 178004301

IUPAC3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(N2CCC(CN3C4CNCC3C4)CC2)c1
InChIInChI=1S/C17H25N3O2S/c21-23(22)17-3-1-2-14(9-17)19-6-4-13(5-7-19)12-20-15-8-16(20)11-18-10-15/h1-3,9,13,15-16,18H,4-8,10-12H2,(H,21,22)
InChIKeyCYKQTFXAPMUXOG-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.53
Rot. Bonds4

About 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid

3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid (PubChem CID 178004301) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid
PubChem CID178004301
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(N2CCC(CN3C4CNCC3C4)CC2)c1
InChIInChI=1S/C17H25N3O2S/c21-23(22)17-3-1-2-14(9-17)19-6-4-13(5-7-19)12-20-15-8-16(20)11-18-10-15/h1-3,9,13,15-16,18H,4-8,10-12H2,(H,21,22)
InChIKeyCYKQTFXAPMUXOG-UHFFFAOYSA-N
XLogP1.53
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.53
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-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)piperidin-1-yl]benzenesulfinic acid
CID 178004237
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
CID 178004799
3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 178004352
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]pyrrolidine-3-carboxamide
CID 119902694
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide
CID 119864049
1-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-4-one
CID 178004281
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
2-(azetidin-3-yl)-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 64616785
N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119854923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
The IUPAC name of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid (CID 178004301) is 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid.
What is the SMILES notation for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
The canonical SMILES for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid is O=S(O)c1cccc(N2CCC(CN3C4CNCC3C4)CC2)c1.
What is the InChIKey of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
The InChIKey is CYKQTFXAPMUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-23(22)17-3-1-2-14(9-17)19-6-4-13(5-7-19)12-20-15-8-16(20)11-18-10-15/h1-3,9,13,15-16,18H,4-8,10-12H2,(H,21,22).
What are the key properties of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid?
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid has a molecular weight of 335.47 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid is sourced from PubChem (CID 178004301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).