3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

C14H11N3O5S — CID 7938488

IUPAC3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H11N3O5S/c1-22-14-6-5-11(17(18)19)8-13(14)16-23(20,21)12-4-2-3-10(7-12)9-15/h2-8,16H,1H3
InChIKeyHKFXXIXLGCICFJ-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.28
Rot. Bonds5

About 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (PubChem CID 7938488) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
PubChem CID7938488
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H11N3O5S/c1-22-14-6-5-11(17(18)19)8-13(14)16-23(20,21)12-4-2-3-10(7-12)9-15/h2-8,16H,1H3
InChIKeyHKFXXIXLGCICFJ-UHFFFAOYSA-N
XLogP2.28
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 4853346
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
3-cyano-N-(4-methoxy-3-methyl-1H-indol-7-yl)benzenesulfonamide
CID 170407735
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (CID 7938488) is 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The InChIKey is HKFXXIXLGCICFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c1-22-14-6-5-11(17(18)19)8-13(14)16-23(20,21)12-4-2-3-10(7-12)9-15/h2-8,16H,1H3.
What are the key properties of 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide has a molecular weight of 333.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 7938488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).