N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide

C11H13N3O4S — CID 104626574

IUPACN-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCC(C)(C#N)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4S/c1-11(2,7-12)8-13-19(17,18)10-5-3-4-9(6-10)14(15)16/h3-6,13H,8H2,1-2H3
InChIKeyHTUHXIJNNIYBCZ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.42
Rot. Bonds5

About N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide

N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 104626574) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID104626574
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCC(C)(C#N)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4S/c1-11(2,7-12)8-13-19(17,18)10-5-3-4-9(6-10)14(15)16/h3-6,13H,8H2,1-2H3
InChIKeyHTUHXIJNNIYBCZ-UHFFFAOYSA-N
XLogP1.42
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide (CID 104626574) is N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide is CC(C)(C#N)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is HTUHXIJNNIYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-11(2,7-12)8-13-19(17,18)10-5-3-4-9(6-10)14(15)16/h3-6,13H,8H2,1-2H3.
What are the key properties of N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide?
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 104626574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).