N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide

C13H10BrFN2O5S — CID 8822705

IUPACN-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H10BrFN2O5S/c1-22-12-5-3-9(17(18)19)7-13(12)23(20,21)16-11-4-2-8(14)6-10(11)15/h2-7,16H,1H3
InChIKeyVTHGCWDLLKFARC-UHFFFAOYSA-N
MW405.20 g/mol
LogP3.31
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide

N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 8822705) has the molecular formula C13H10BrFN2O5S and a molecular weight of 405.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID8822705
Molecular FormulaC13H10BrFN2O5S
Molecular Weight405.20 g/mol
Exact Mass403.95
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H10BrFN2O5S/c1-22-12-5-3-9(17(18)19)7-13(12)23(20,21)16-11-4-2-8(14)6-10(11)15/h2-7,16H,1H3
InChIKeyVTHGCWDLLKFARC-UHFFFAOYSA-N
XLogP3.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822841
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide (CID 8822705) is N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is VTHGCWDLLKFARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O5S/c1-22-12-5-3-9(17(18)19)7-13(12)23(20,21)16-11-4-2-8(14)6-10(11)15/h2-7,16H,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 405.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8822705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).