5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile

C15H12FN3O4S — CID 75523715

IUPAC5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCCS(=O)(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O4S/c16-12-1-4-14(5-2-12)24(22,23)8-7-18-13-3-6-15(19(20)21)11(9-13)10-17/h1-6,9,18H,7-8H2
InChIKeyHIKUWYBJVJUPRH-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.49
Rot. Bonds6

About 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile

5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile (PubChem CID 75523715) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile
PubChem CID75523715
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCCS(=O)(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O4S/c16-12-1-4-14(5-2-12)24(22,23)8-7-18-13-3-6-15(19(20)21)11(9-13)10-17/h1-6,9,18H,7-8H2
InChIKeyHIKUWYBJVJUPRH-UHFFFAOYSA-N
XLogP2.49
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.49
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

2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
CID 106337964
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
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2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
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
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
4-fluoro-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512341
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile (CID 75523715) is 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile is N#Cc1cc(NCCS(=O)(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile?
The InChIKey is HIKUWYBJVJUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-12-1-4-14(5-2-12)24(22,23)8-7-18-13-3-6-15(19(20)21)11(9-13)10-17/h1-6,9,18H,7-8H2.
What are the key properties of 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile?
5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile has a molecular weight of 349.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 75523715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).