2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one

C17H23BrN2OS — CID 119635318

IUPAC2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H23BrN2OS/c1-17(2,22-15-7-3-12(18)4-8-15)16(21)20-10-9-13-5-6-14(11-20)19-13/h3-4,7-8,13-14,19H,5-6,9-11H2,1-2H3
InChIKeyXNDBJRQNPOLEDM-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.67
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one (PubChem CID 119635318) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
PubChem CID119635318
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H23BrN2OS/c1-17(2,22-15-7-3-12(18)4-8-15)16(21)20-10-9-13-5-6-14(11-20)19-13/h3-4,7-8,13-14,19H,5-6,9-11H2,1-2H3
InChIKeyXNDBJRQNPOLEDM-UHFFFAOYSA-N
XLogP3.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one with MolForge

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one
CID 120658206
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
CID 119455541
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
CID 81482887
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one (CID 119635318) is 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one is CC(C)(Sc1ccc(Br)cc1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one?
The InChIKey is XNDBJRQNPOLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c1-17(2,22-15-7-3-12(18)4-8-15)16(21)20-10-9-13-5-6-14(11-20)19-13/h3-4,7-8,13-14,19H,5-6,9-11H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one?
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one has a molecular weight of 383.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 119635318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).