N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide

C9H9BrClF3N2O2S — CID 112750103

IUPACN-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1cc(Cl)cnc1Br
InChIInChI=1S/C9H9BrClF3N2O2S/c10-8-7(4-6(11)5-15-8)16-19(17,18)3-1-2-9(12,13)14/h4-5,16H,1-3H2
InChIKeyITJYAOZDZMIJRY-UHFFFAOYSA-N
MW381.60 g/mol
LogP3.58
Rot. Bonds5

About N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 112750103) has the molecular formula C9H9BrClF3N2O2S and a molecular weight of 381.60 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID112750103
Molecular FormulaC9H9BrClF3N2O2S
Molecular Weight381.60 g/mol
Exact Mass379.92
IUPAC NameN-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1cc(Cl)cnc1Br
InChIInChI=1S/C9H9BrClF3N2O2S/c10-8-7(4-6(11)5-15-8)16-19(17,18)3-1-2-9(12,13)14/h4-5,16H,1-3H2
InChIKeyITJYAOZDZMIJRY-UHFFFAOYSA-N
XLogP3.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-chloro-3-pyridinyl)prop-2-ene-1-sulfonamide
CID 130535524
N-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 115968063
N-(2-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103943751
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
N-(5-bromo-2-hydroxyphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059561
N-(2-chloro-4-iodophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 107606863
N-(2-chloro-4-cyanophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103580529
4,4,4-trifluoro-N-(1H-pyrazol-5-yl)butane-1-sulfonamide
CID 83057926
N-(5-amino-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83068756
4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
CID 106954586
N-(2-bromo-5-methyl-3-pyridinyl)-1-chloromethanesulfonamide
CID 130595270
2-(4,4,4-trifluorobutylsulfonylamino)benzenesulfonyl fluoride
CID 116814342

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 112750103) is N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1cc(Cl)cnc1Br.
What is the InChIKey of N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ITJYAOZDZMIJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF3N2O2S/c10-8-7(4-6(11)5-15-8)16-19(17,18)3-1-2-9(12,13)14/h4-5,16H,1-3H2.
What are the key properties of N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 381.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 112750103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).