N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide

C9H11F2N3O4S — CID 55086018

IUPACN-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C9H11F2N3O4S/c1-19(17,18)13-5-4-12-9-7(14(15)16)3-2-6(10)8(9)11/h2-3,12-13H,4-5H2,1H3
InChIKeyPADHAJPIVNCADU-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.83
Rot. Bonds6

About N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide

N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide (PubChem CID 55086018) has the molecular formula C9H11F2N3O4S and a molecular weight of 295.27 g/mol. Its IUPAC name is N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
PubChem CID55086018
Molecular FormulaC9H11F2N3O4S
Molecular Weight295.27 g/mol
Exact Mass295.04
IUPAC NameN-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C9H11F2N3O4S/c1-19(17,18)13-5-4-12-9-7(14(15)16)3-2-6(10)8(9)11/h2-3,12-13H,4-5H2,1H3
InChIKeyPADHAJPIVNCADU-UHFFFAOYSA-N
XLogP0.83
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
CID 62532304
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-(2,3-difluoro-6-nitroanilino)-N-ethylpropanamide
CID 113410718
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
CID 62532646
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide (CID 55086018) is N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide?
The InChIKey is PADHAJPIVNCADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O4S/c1-19(17,18)13-5-4-12-9-7(14(15)16)3-2-6(10)8(9)11/h2-3,12-13H,4-5H2,1H3.
What are the key properties of N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide?
N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide has a molecular weight of 295.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide is sourced from PubChem (CID 55086018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).