N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide

C13H12BrFN2O2S — CID 114296376

IUPACN-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCBr)cc1)c1cncc(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-6-5-10-1-3-12(4-2-10)17-20(18,19)13-7-11(15)8-16-9-13/h1-4,7-9,17H,5-6H2
InChIKeyYFGIUOIQAKLBCH-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.96
Rot. Bonds5

About N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide

N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide (PubChem CID 114296376) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide
PubChem CID114296376
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCBr)cc1)c1cncc(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-6-5-10-1-3-12(4-2-10)17-20(18,19)13-7-11(15)8-16-9-13/h1-4,7-9,17H,5-6H2
InChIKeyYFGIUOIQAKLBCH-UHFFFAOYSA-N
XLogP2.96
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296385
4-[(5-fluoro-3-pyridinyl)sulfonylamino]benzoic acid
CID 56828319
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
5-bromo-N-(4-butylphenyl)pyridine-3-sulfonamide
CID 63422557
N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyridine-3-sulfonamide
CID 103580466
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296663
2-chloro-5-[(5-fluoro-3-pyridinyl)sulfonylamino]benzoic acid
CID 56828322
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
N-(4-bromo-2-pyridinyl)-5-fluoropyridine-3-sulfonamide
CID 102671893
4-[(5-fluoro-3-pyridinyl)sulfonylamino]-2-methoxybenzoic acid
CID 167784979
5-fluoro-N-(6-fluoro-2-pyridinyl)pyridine-3-sulfonamide
CID 113457005

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide (CID 114296376) is N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide is O=S(=O)(Nc1ccc(CCBr)cc1)c1cncc(F)c1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide?
The InChIKey is YFGIUOIQAKLBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-6-5-10-1-3-12(4-2-10)17-20(18,19)13-7-11(15)8-16-9-13/h1-4,7-9,17H,5-6H2.
What are the key properties of N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide?
N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide is sourced from PubChem (CID 114296376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).