N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide

C15H14F2N2O4S — CID 2927073

IUPACN-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccccc1N(C(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H14F2N2O4S/c1-10-5-3-4-6-13(10)18(15(16)17)24(22,23)14-9-12(19(20)21)8-7-11(14)2/h3-9,15H,1-2H3
InChIKeyNJMQBHMTTGEDTR-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.63
Rot. Bonds5

About N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide

N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide (PubChem CID 2927073) has the molecular formula C15H14F2N2O4S and a molecular weight of 356.35 g/mol. Its IUPAC name is N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide
PubChem CID2927073
Molecular FormulaC15H14F2N2O4S
Molecular Weight356.35 g/mol
Exact Mass356.06
IUPAC NameN-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccccc1N(C(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H14F2N2O4S/c1-10-5-3-4-6-13(10)18(15(16)17)24(22,23)14-9-12(19(20)21)8-7-11(14)2/h3-9,15H,1-2H3
InChIKeyNJMQBHMTTGEDTR-UHFFFAOYSA-N
XLogP3.63
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide (CID 2927073) is N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide is Cc1ccccc1N(C(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is NJMQBHMTTGEDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4S/c1-10-5-3-4-6-13(10)18(15(16)17)24(22,23)14-9-12(19(20)21)8-7-11(14)2/h3-9,15H,1-2H3.
What are the key properties of N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide?
N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 356.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-2-methyl-N-(2-methylphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2927073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).