4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide

C16H20N2O3S — CID 90627148

IUPAC4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C16H20N2O3S/c1-17(2)22(20,21)15-10-6-12(7-11-15)16(19)18-13-4-3-5-14(18)9-8-13/h3-4,6-7,10-11,13-14H,5,8-9H2,1-2H3
InChIKeyKPNBTNPFKONRJV-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.87
Rot. Bonds3

About 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide

4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 90627148) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide
PubChem CID90627148
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2C3C=CCC2CC3)cc1
InChIInChI=1S/C16H20N2O3S/c1-17(2)22(20,21)15-10-6-12(7-11-15)16(19)18-13-4-3-5-14(18)9-8-13/h3-4,6-7,10-11,13-14H,5,8-9H2,1-2H3
InChIKeyKPNBTNPFKONRJV-UHFFFAOYSA-N
XLogP1.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 122255270
8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
CID 90627142
8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone
CID 90627100
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023
8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 90627267
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-methylpropan-1-one
CID 90627255
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide (CID 90627148) is 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2C3C=CCC2CC3)cc1.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is KPNBTNPFKONRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17(2)22(20,21)15-10-6-12(7-11-15)16(19)18-13-4-3-5-14(18)9-8-13/h3-4,6-7,10-11,13-14H,5,8-9H2,1-2H3.
What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide?
4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90627148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).