2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide

C8H9F2N3O4S — CID 115507734

IUPAC2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
SMILESNS(=O)(=O)CCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H9F2N3O4S/c9-5-3-6(10)8(13(14)15)7(4-5)12-1-2-18(11,16)17/h3-4,12H,1-2H2,(H2,11,16,17)
InChIKeyGYYBWOJLCWDJJB-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.57
Rot. Bonds5

About 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide

2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide (PubChem CID 115507734) has the molecular formula C8H9F2N3O4S and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide.

Molecular Properties

Compound Name2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
PubChem CID115507734
Molecular FormulaC8H9F2N3O4S
Molecular Weight281.24 g/mol
Exact Mass281.03
IUPAC Name2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
SMILESNS(=O)(=O)CCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H9F2N3O4S/c9-5-3-6(10)8(13(14)15)7(4-5)12-1-2-18(11,16)17/h3-4,12H,1-2H2,(H2,11,16,17)
InChIKeyGYYBWOJLCWDJJB-UHFFFAOYSA-N
XLogP0.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide?
The IUPAC name of 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide (CID 115507734) is 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide.
What is the SMILES notation for 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide?
The canonical SMILES for 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide is NS(=O)(=O)CCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide?
The InChIKey is GYYBWOJLCWDJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O4S/c9-5-3-6(10)8(13(14)15)7(4-5)12-1-2-18(11,16)17/h3-4,12H,1-2H2,(H2,11,16,17).
What are the key properties of 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide?
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide has a molecular weight of 281.24 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide is sourced from PubChem (CID 115507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).