3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

C15H14N4O4S — CID 27665722

IUPAC3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H14N4O4S/c16-11-12-2-1-3-15(10-12)24(22,23)18-9-8-17-13-4-6-14(7-5-13)19(20)21/h1-7,10,17-18H,8-9H2
InChIKeyWUEBDOXIRWEOTG-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.86
Rot. Bonds7

About 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 27665722) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
PubChem CID27665722
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H14N4O4S/c16-11-12-2-1-3-15(10-12)24(22,23)18-9-8-17-13-4-6-14(7-5-13)19(20)21/h1-7,10,17-18H,8-9H2
InChIKeyWUEBDOXIRWEOTG-UHFFFAOYSA-N
XLogP1.86
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2932668
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
N-[2-(4-nitroanilino)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 9032452
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-[4-(4-nitroanilino)butyl]benzonitrile
CID 57030778
N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
CID 133285995
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 26545327
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (CID 27665722) is 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is WUEBDOXIRWEOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c16-11-12-2-1-3-15(10-12)24(22,23)18-9-8-17-13-4-6-14(7-5-13)19(20)21/h1-7,10,17-18H,8-9H2.
What are the key properties of 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 346.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 27665722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).