N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride

C17H24BrClN2OS — CID 119455541

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C17H23BrN2OS.ClH/c1-17(2,22-15-7-3-11(18)4-8-15)16(21)20-14-9-12-5-6-13(10-14)19-12;/h3-4,7-8,12-14,19H,5-6,9-10H2,1-2H3,(H,20,21);1H
InChIKeyYYBZEIRTFQHOSE-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.14
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride (PubChem CID 119455541) has the molecular formula C17H24BrClN2OS and a molecular weight of 419.82 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
PubChem CID119455541
Molecular FormulaC17H24BrClN2OS
Molecular Weight419.82 g/mol
Exact Mass418.05
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C17H23BrN2OS.ClH/c1-17(2,22-15-7-3-11(18)4-8-15)16(21)20-14-9-12-5-6-13(10-14)19-12;/h3-4,7-8,12-14,19H,5-6,9-10H2,1-2H3,(H,20,21);1H
InChIKeyYYBZEIRTFQHOSE-UHFFFAOYSA-N
XLogP4.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride (CID 119455541) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride is CC(C)(Sc1ccc(Br)cc1)C(=O)NC1CC2CCC(C1)N2.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride?
The InChIKey is YYBZEIRTFQHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS.ClH/c1-17(2,22-15-7-3-11(18)4-8-15)16(21)20-14-9-12-5-6-13(10-14)19-12;/h3-4,7-8,12-14,19H,5-6,9-10H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride has a molecular weight of 419.82 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 119455541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).