4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide

C14H14BrFN2O2S — CID 116528159

IUPAC4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-18(2)12-6-4-11(5-7-12)17-21(19,20)14-8-3-10(15)9-13(14)16/h3-9,17H,1-2H3
InChIKeyJOVLXXFFPCDGOE-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.45
Rot. Bonds4

About 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide

4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide (PubChem CID 116528159) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide
PubChem CID116528159
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-18(2)12-6-4-11(5-7-12)17-21(19,20)14-8-3-10(15)9-13(14)16/h3-9,17H,1-2H3
InChIKeyJOVLXXFFPCDGOE-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-N-(3-iodo-4-methylphenyl)benzenesulfonamide
CID 116528398
4-bromo-N-(4-chloro-3-methylphenyl)-2-fluorobenzenesulfonamide
CID 97455698
4-bromo-N-(6-chloro-3-pyridinyl)-2-fluorobenzenesulfonamide
CID 116528770
4-bromo-2-fluoro-N-(4-hydroxy-3-methylphenyl)benzenesulfonamide
CID 116527675
4-bromo-2-fluoro-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 116528754
4-bromo-N-(3,5-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 98000872
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169
4-bromo-2-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 53240323
4-bromo-N-(2,6-dibromo-4-methylphenyl)-2-fluorobenzenesulfonamide
CID 116528134
4-bromo-N-(2,5-difluoro-4-methylphenyl)-2-fluorobenzenesulfonamide
CID 103587129
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
4-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-2-fluorobenzenesulfonamide
CID 116527677

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide (CID 116528159) is 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide is CN(C)c1ccc(NS(=O)(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is JOVLXXFFPCDGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-18(2)12-6-4-11(5-7-12)17-21(19,20)14-8-3-10(15)9-13(14)16/h3-9,17H,1-2H3.
What are the key properties of 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116528159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).