N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide

C14H12BrFN2O4S — CID 169371227

IUPACN-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cc([N+](=O)[O-])c(F)c2Br)cc1
InChIInChI=1S/C14H12BrFN2O4S/c1-8-3-5-10(6-4-8)23(21,22)17-14-9(2)7-11(18(19)20)13(16)12(14)15/h3-7,17H,1-2H3
InChIKeyTVCGAWSTBHKDRW-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.91
Rot. Bonds4

About N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide

N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 169371227) has the molecular formula C14H12BrFN2O4S and a molecular weight of 403.23 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
PubChem CID169371227
Molecular FormulaC14H12BrFN2O4S
Molecular Weight403.23 g/mol
Exact Mass401.97
IUPAC NameN-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cc([N+](=O)[O-])c(F)c2Br)cc1
InChIInChI=1S/C14H12BrFN2O4S/c1-8-3-5-10(6-4-8)23(21,22)17-14-9(2)7-11(18(19)20)13(16)12(14)15/h3-7,17H,1-2H3
InChIKeyTVCGAWSTBHKDRW-UHFFFAOYSA-N
XLogP3.91
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
N-(2-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371685
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 169371289
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide (CID 169371227) is N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)cc([N+](=O)[O-])c(F)c2Br)cc1.
What is the InChIKey of N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is TVCGAWSTBHKDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O4S/c1-8-3-5-10(6-4-8)23(21,22)17-14-9(2)7-11(18(19)20)13(16)12(14)15/h3-7,17H,1-2H3.
What are the key properties of N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide?
N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 403.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169371227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).