N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide

C20H20FN3O3S — CID 58584629

IUPACN-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide
SMILESCCCCOc1nc(-c2ccccc2)cnc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-2-3-13-27-20-19(22-14-18(23-20)15-7-5-4-6-8-15)24-28(25,26)17-11-9-16(21)10-12-17/h4-12,14H,2-3,13H2,1H3,(H,22,24)
InChIKeyOKISPIIGIKFGQJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.26
Rot. Bonds8

About N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide

N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 58584629) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide
PubChem CID58584629
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide
SMILESCCCCOc1nc(-c2ccccc2)cnc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-2-3-13-27-20-19(22-14-18(23-20)15-7-5-4-6-8-15)24-28(25,26)17-11-9-16(21)10-12-17/h4-12,14H,2-3,13H2,1H3,(H,22,24)
InChIKeyOKISPIIGIKFGQJ-UHFFFAOYSA-N
XLogP4.26
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide (CID 58584629) is N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide is CCCCOc1nc(-c2ccccc2)cnc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is OKISPIIGIKFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-2-3-13-27-20-19(22-14-18(23-20)15-7-5-4-6-8-15)24-28(25,26)17-11-9-16(21)10-12-17/h4-12,14H,2-3,13H2,1H3,(H,22,24).
What are the key properties of N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide?
N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 401.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxy-5-phenylpyrazin-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58584629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).