N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide

C13H10BrFN2O4S — CID 4824317

IUPACN-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-12-5-3-9(14)6-11(12)15/h2-7,16H,1H3
InChIKeyZHEBHKZYXUKMBV-UHFFFAOYSA-N
MW389.20 g/mol
LogP3.61
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide

N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 4824317) has the molecular formula C13H10BrFN2O4S and a molecular weight of 389.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID4824317
Molecular FormulaC13H10BrFN2O4S
Molecular Weight389.20 g/mol
Exact Mass387.95
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-12-5-3-9(14)6-11(12)15/h2-7,16H,1H3
InChIKeyZHEBHKZYXUKMBV-UHFFFAOYSA-N
XLogP3.61
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.61
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-(4-bromo-2-fluorophenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 26969862
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
5-[(4-bromo-2-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 2990334
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824350
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 87933653
N-(5-bromo-2-methylphenyl)-3,4-difluorobenzenesulfonamide
CID 43806698
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579700

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 4824317) is N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZHEBHKZYXUKMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-12-5-3-9(14)6-11(12)15/h2-7,16H,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 389.20 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4824317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).