2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide

C11H14N4O4S — CID 106337964

IUPAC2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H14N4O4S/c1-2-14-20(18,19)6-5-13-10-3-4-11(15(16)17)9(7-10)8-12/h3-4,7,13-14H,2,5-6H2,1H3
InChIKeyYKZRRMYIAINBSL-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.82
Rot. Bonds7

About 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide

2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide (PubChem CID 106337964) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
PubChem CID106337964
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H14N4O4S/c1-2-14-20(18,19)6-5-13-10-3-4-11(15(16)17)9(7-10)8-12/h3-4,7,13-14H,2,5-6H2,1H3
InChIKeyYKZRRMYIAINBSL-UHFFFAOYSA-N
XLogP0.82
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
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

5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile
CID 75523715
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 103764633
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide?
The IUPAC name of 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide (CID 106337964) is 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide.
What is the SMILES notation for 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide?
The canonical SMILES for 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide?
The InChIKey is YKZRRMYIAINBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-2-14-20(18,19)6-5-13-10-3-4-11(15(16)17)9(7-10)8-12/h3-4,7,13-14H,2,5-6H2,1H3.
What are the key properties of 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide?
2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide has a molecular weight of 298.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide is sourced from PubChem (CID 106337964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).