3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane

C11H16ClN3O2S+2 — CID 3394511

IUPAC3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C[NH+]2CC[NH+](C1)C2
InChIInChI=1S/C11H14ClN3O2S/c12-10-1-3-11(4-2-10)18(16,17)15-8-13-5-6-14(7-13)9-15/h1-4H,5-9H2/p+2
InChIKeyNCANXSRQGZTDKV-UHFFFAOYSA-P
MW289.79 g/mol
LogP-2.00
Rot. Bonds2

About 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane

3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane (PubChem CID 3394511) has the molecular formula C11H16ClN3O2S+2 and a molecular weight of 289.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
PubChem CID3394511
Molecular FormulaC11H16ClN3O2S+2
Molecular Weight289.79 g/mol
Exact Mass289.06
IUPAC Name3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C[NH+]2CC[NH+](C1)C2
InChIInChI=1S/C11H14ClN3O2S/c12-10-1-3-11(4-2-10)18(16,17)15-8-13-5-6-14(7-13)9-15/h1-4H,5-9H2/p+2
InChIKeyNCANXSRQGZTDKV-UHFFFAOYSA-P
XLogP-2.00
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane (CID 3394511) is 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane is O=S(=O)(c1ccc(Cl)cc1)N1C[NH+]2CC[NH+](C1)C2.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
The InChIKey is NCANXSRQGZTDKV-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H14ClN3O2S/c12-10-1-3-11(4-2-10)18(16,17)15-8-13-5-6-14(7-13)9-15/h1-4H,5-9H2/p+2.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane has a molecular weight of 289.79 g/mol, XLogP of -2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane is sourced from PubChem (CID 3394511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).