N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide

C14H12F2N2O4S — CID 31818110

IUPACN-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12F2N2O4S/c1-17(9-10-2-3-11(15)8-14(10)16)23(21,22)13-6-4-12(5-7-13)18(19)20/h2-8H,9H2,1H3
InChIKeyHDUVUUIRAAWXBZ-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.69
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide

N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 31818110) has the molecular formula C14H12F2N2O4S and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID31818110
Molecular FormulaC14H12F2N2O4S
Molecular Weight342.32 g/mol
Exact Mass342.05
IUPAC NameN-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12F2N2O4S/c1-17(9-10-2-3-11(15)8-14(10)16)23(21,22)13-6-4-12(5-7-13)18(19)20/h2-8H,9H2,1H3
InChIKeyHDUVUUIRAAWXBZ-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 31818139
4-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 31818108
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
1-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylmethanesulfonamide
CID 83084049
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445
N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 47096592
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
(3E)-3-benzylidene-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide
CID 162525045
N-[(2,4-difluorophenyl)methyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 46152473
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide (CID 31818110) is N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide is CN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is HDUVUUIRAAWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4S/c1-17(9-10-2-3-11(15)8-14(10)16)23(21,22)13-6-4-12(5-7-13)18(19)20/h2-8H,9H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 342.32 g/mol, XLogP of 2.69, 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)methyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 31818110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).