N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide

C15H21N3O4S — CID 119968157

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CC3CCC(C2)N3)c1C
InChIInChI=1S/C15H21N3O4S/c1-9-3-6-14(18(19)20)15(10(9)2)23(21,22)17-13-7-11-4-5-12(8-13)16-11/h3,6,11-13,16-17H,4-5,7-8H2,1-2H3
InChIKeyYBGIPEQFBZBGAW-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.77
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 119968157) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
PubChem CID119968157
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CC3CCC(C2)N3)c1C
InChIInChI=1S/C15H21N3O4S/c1-9-3-6-14(18(19)20)15(10(9)2)23(21,22)17-13-7-11-4-5-12(8-13)16-11/h3,6,11-13,16-17H,4-5,7-8H2,1-2H3
InChIKeyYBGIPEQFBZBGAW-UHFFFAOYSA-N
XLogP1.77
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide (CID 119968157) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CC3CCC(C2)N3)c1C.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is YBGIPEQFBZBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-9-3-6-14(18(19)20)15(10(9)2)23(21,22)17-13-7-11-4-5-12(8-13)16-11/h3,6,11-13,16-17H,4-5,7-8H2,1-2H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 339.42 g/mol, XLogP of 1.77, 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)-2,3-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119968157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).