N-(1-cyanoethyl)-4-nitrobenzenesulfonamide

C9H9N3O4S — CID 61122442

IUPACN-(1-cyanoethyl)-4-nitrobenzenesulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O4S/c1-7(6-10)11-17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5,7,11H,1H3
InChIKeyPKKBAUNNVAPKGU-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.79
Rot. Bonds4

About N-(1-cyanoethyl)-4-nitrobenzenesulfonamide

N-(1-cyanoethyl)-4-nitrobenzenesulfonamide (PubChem CID 61122442) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-nitrobenzenesulfonamide
PubChem CID61122442
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC NameN-(1-cyanoethyl)-4-nitrobenzenesulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O4S/c1-7(6-10)11-17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5,7,11H,1H3
InChIKeyPKKBAUNNVAPKGU-UHFFFAOYSA-N
XLogP0.79
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
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-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 97243583
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-cyano-4-nitrobenzenesulfonamide
CID 100975639
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanoethyl)-4-nitrobenzenesulfonamide (CID 61122442) is N-(1-cyanoethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanoethyl)-4-nitrobenzenesulfonamide is CC(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-cyanoethyl)-4-nitrobenzenesulfonamide?
The InChIKey is PKKBAUNNVAPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-7(6-10)11-17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5,7,11H,1H3.
What are the key properties of N-(1-cyanoethyl)-4-nitrobenzenesulfonamide?
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide has a molecular weight of 255.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 61122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).