3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride

C20H32BrClN2O2S — CID 3078276

IUPAC3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCCCCCN1CC2CN(S(=O)(=O)c3ccc(Br)cc3)CC(C1)C2(C)C.Cl
InChIInChI=1S/C20H31BrN2O2S.ClH/c1-4-5-6-11-22-12-16-14-23(15-17(13-22)20(16,2)3)26(24,25)19-9-7-18(21)8-10-19;/h7-10,16-17H,4-6,11-15H2,1-3H3;1H
InChIKeyHDCUVVLAURERDT-UHFFFAOYSA-N
MW479.91 g/mol
LogP4.64
Rot. Bonds6

About 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride

3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 3078276) has the molecular formula C20H32BrClN2O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride
PubChem CID3078276
Molecular FormulaC20H32BrClN2O2S
Molecular Weight479.91 g/mol
Exact Mass478.11
IUPAC Name3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCCCCCN1CC2CN(S(=O)(=O)c3ccc(Br)cc3)CC(C1)C2(C)C.Cl
InChIInChI=1S/C20H31BrN2O2S.ClH/c1-4-5-6-11-22-12-16-14-23(15-17(13-22)20(16,2)3)26(24,25)19-9-7-18(21)8-10-19;/h7-10,16-17H,4-6,11-15H2,1-3H3;1H
InChIKeyHDCUVVLAURERDT-UHFFFAOYSA-N
XLogP4.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride (CID 3078276) is 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride is CCCCCN1CC2CN(S(=O)(=O)c3ccc(Br)cc3)CC(C1)C2(C)C.Cl.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is HDCUVVLAURERDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O2S.ClH/c1-4-5-6-11-22-12-16-14-23(15-17(13-22)20(16,2)3)26(24,25)19-9-7-18(21)8-10-19;/h7-10,16-17H,4-6,11-15H2,1-3H3;1H.
What are the key properties of 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride?
3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 479.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-9,9-dimethyl-7-pentyl-3,7-diazabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 3078276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).