N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide

C16H16BrFN2O2S — CID 135388513

IUPACN-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide
SMILESC=CCCN(c1cc(F)cnc1Br)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16BrFN2O2S/c1-3-4-9-20(15-10-13(18)11-19-16(15)17)23(21,22)14-7-5-12(2)6-8-14/h3,5-8,10-11H,1,4,9H2,2H3
InChIKeyJLEQEVPDLHOSIG-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.06
Rot. Bonds6

About N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide

N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide (PubChem CID 135388513) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide
PubChem CID135388513
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC NameN-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide
SMILESC=CCCN(c1cc(F)cnc1Br)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16BrFN2O2S/c1-3-4-9-20(15-10-13(18)11-19-16(15)17)23(21,22)14-7-5-12(2)6-8-14/h3,5-8,10-11H,1,4,9H2,2H3
InChIKeyJLEQEVPDLHOSIG-UHFFFAOYSA-N
XLogP4.06
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide (CID 135388513) is N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide is C=CCCN(c1cc(F)cnc1Br)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide?
The InChIKey is JLEQEVPDLHOSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c1-3-4-9-20(15-10-13(18)11-19-16(15)17)23(21,22)14-7-5-12(2)6-8-14/h3,5-8,10-11H,1,4,9H2,2H3.
What are the key properties of N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide?
N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide has a molecular weight of 399.29 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluoro-3-pyridinyl)-N-but-3-enyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 135388513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).