N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide

C15H19N3O3S — CID 119458125

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3S/c1-22-14-5-2-9(6-13(14)18(20)21)15(19)17-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16H,3-4,7-8H2,1H3,(H,17,19)
InChIKeyXDOFUPQYJTXKAJ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.33
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 119458125) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID119458125
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3S/c1-22-14-5-2-9(6-13(14)18(20)21)15(19)17-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16H,3-4,7-8H2,1H3,(H,17,19)
InChIKeyXDOFUPQYJTXKAJ-UHFFFAOYSA-N
XLogP2.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-nitrobenzamide
CID 61237722
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-2-nitrobenzamide
CID 65461644
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
CID 83202866
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119457716
4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103708443
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dichlorobenzamide
CID 61238974

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide (CID 119458125) is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-].
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is XDOFUPQYJTXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-22-14-5-2-9(6-13(14)18(20)21)15(19)17-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16H,3-4,7-8H2,1H3,(H,17,19).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 321.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 119458125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).