N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide

C14H12F2N2O4S — CID 100522809

IUPACN-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
SMILESCCN(c1ccc(F)cc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O4S/c1-2-17(14-7-6-10(15)8-13(14)16)23(21,22)12-5-3-4-11(9-12)18(19)20/h3-9H,2H2,1H3
InChIKeyNJKPLMNMCMAXTF-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.09
Rot. Bonds5

About N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide

N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide (PubChem CID 100522809) has the molecular formula C14H12F2N2O4S and a molecular weight of 342.32 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
PubChem CID100522809
Molecular FormulaC14H12F2N2O4S
Molecular Weight342.32 g/mol
Exact Mass342.05
IUPAC NameN-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
SMILESCCN(c1ccc(F)cc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O4S/c1-2-17(14-7-6-10(15)8-13(14)16)23(21,22)12-5-3-4-11(9-12)18(19)20/h3-9H,2H2,1H3
InChIKeyNJKPLMNMCMAXTF-UHFFFAOYSA-N
XLogP3.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-difluorophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 50892945
N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide
CID 100521520
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
N-(2,4-difluorophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 3853010
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-difluorophenyl)acetamide
CID 1317979
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100522140

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide (CID 100522809) is N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide is CCN(c1ccc(F)cc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide?
The InChIKey is NJKPLMNMCMAXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4S/c1-2-17(14-7-6-10(15)8-13(14)16)23(21,22)12-5-3-4-11(9-12)18(19)20/h3-9H,2H2,1H3.
What are the key properties of N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide?
N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide has a molecular weight of 342.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100522809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).