(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide

C11H14N2O4S — CID 135073989

IUPAC(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide
SMILESCC(C)(C)/C=N/S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)8-12-18(16,17)10-7-5-4-6-9(10)13(14)15/h4-8H,1-3H3/b12-8+
InChIKeyOOCPCMSSGJWIGC-XYOKQWHBSA-N
MW270.31 g/mol
LogP2.40
Rot. Bonds3

About (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide

(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide (PubChem CID 135073989) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide
PubChem CID135073989
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide
SMILESCC(C)(C)/C=N/S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)8-12-18(16,17)10-7-5-4-6-9(10)13(14)15/h4-8H,1-3H3/b12-8+
InChIKeyOOCPCMSSGJWIGC-XYOKQWHBSA-N
XLogP2.40
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

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ethane;1-methylsulfonyl-2-nitrobenzene
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CID 169307604
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
N'-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 2945274
dimethylsulfonio-(2-nitrophenyl)sulfonylazanide
CID 177427762
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide
CID 10645282

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide?
The IUPAC name of (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide (CID 135073989) is (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide.
What is the SMILES notation for (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide?
The canonical SMILES for (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide is CC(C)(C)/C=N/S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide?
The InChIKey is OOCPCMSSGJWIGC-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-11(2,3)8-12-18(16,17)10-7-5-4-6-9(10)13(14)15/h4-8H,1-3H3/b12-8+.
What are the key properties of (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide?
(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide has a molecular weight of 270.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 135073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).