N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide

C15H12FN3O5S — CID 90518616

IUPACN-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCOc1ccc(F)cc1
InChIInChI=1S/C15H12FN3O5S/c16-12-1-4-14(5-2-12)24-7-8-25(22,23)18-15-6-3-13(19(20)21)9-11(15)10-17/h1-6,9,18H,7-8H2
InChIKeyYUVQTHCUYLQYMN-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.43
Rot. Bonds7

About N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide

N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide (PubChem CID 90518616) has the molecular formula C15H12FN3O5S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
PubChem CID90518616
Molecular FormulaC15H12FN3O5S
Molecular Weight365.34 g/mol
Exact Mass365.05
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCOc1ccc(F)cc1
InChIInChI=1S/C15H12FN3O5S/c16-12-1-4-14(5-2-12)24-7-8-25(22,23)18-15-6-3-13(19(20)21)9-11(15)10-17/h1-6,9,18H,7-8H2
InChIKeyYUVQTHCUYLQYMN-UHFFFAOYSA-N
XLogP2.43
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.43
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-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
N-(2-cyano-4-fluorophenyl)-2-ethoxyethanesulfonamide
CID 82016327
2-(4-ethylphenoxy)-N-(3-nitrophenyl)ethanesulfonamide
CID 90518747
2-(4-fluorophenoxy)-N-[2-(trifluoromethoxy)phenyl]ethanesulfonamide
CID 90518656
1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole
CID 110306404
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518567
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
N-(4-bromophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 90518586
N-(2-cyano-4-fluorophenyl)-2-methylpropane-1-sulfonamide
CID 82015245
N-(2-cyano-4-nitrophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7846258
4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile
CID 82137370

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide (CID 90518616) is N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide is N#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCOc1ccc(F)cc1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide?
The InChIKey is YUVQTHCUYLQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5S/c16-12-1-4-14(5-2-12)24-7-8-25(22,23)18-15-6-3-13(19(20)21)9-11(15)10-17/h1-6,9,18H,7-8H2.
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide?
N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide has a molecular weight of 365.34 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide is sourced from PubChem (CID 90518616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).