3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide

C12H15N5O4S — CID 173212323

IUPAC3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
SMILESN#CCCN.N#CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O4S.C3H6N2/c10-5-2-6-11-17(15,16)9-4-1-3-8(7-9)12(13)14;4-2-1-3-5/h1,3-4,7,11H,2,6H2;1-2,4H2
InChIKeyWNGZBSUQHUYWHN-UHFFFAOYSA-N
MW325.35 g/mol
LogP0.65
Rot. Bonds6

About 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide

3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide (PubChem CID 173212323) has the molecular formula C12H15N5O4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
PubChem CID173212323
Molecular FormulaC12H15N5O4S
Molecular Weight325.35 g/mol
Exact Mass325.08
IUPAC Name3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
SMILESN#CCCN.N#CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O4S.C3H6N2/c10-5-2-6-11-17(15,16)9-4-1-3-8(7-9)12(13)14;4-2-1-3-5/h1,3-4,7,11H,2,6H2;1-2,4H2
InChIKeyWNGZBSUQHUYWHN-UHFFFAOYSA-N
XLogP0.65
TPSA162.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
CID 133285995
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide (CID 173212323) is 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide is N#CCCN.N#CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide?
The InChIKey is WNGZBSUQHUYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S.C3H6N2/c10-5-2-6-11-17(15,16)9-4-1-3-8(7-9)12(13)14;4-2-1-3-5/h1,3-4,7,11H,2,6H2;1-2,4H2.
What are the key properties of 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide?
3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 173212323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).