2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide

C22H24FN3O2S — CID 90314172

IUPAC2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1
InChIInChI=1S/C22H24FN3O2S/c1-4-22(2,3)26-29(27,28)20-8-6-5-7-18(20)15-9-11-17(19(23)13-15)16-10-12-21(24)25-14-16/h5-14,26H,4H2,1-3H3,(H2,24,25)
InChIKeyZOUQEIFYQVQXEF-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.60
Rot. Bonds6

About 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide

2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 90314172) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID90314172
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1
InChIInChI=1S/C22H24FN3O2S/c1-4-22(2,3)26-29(27,28)20-8-6-5-7-18(20)15-9-11-17(19(23)13-15)16-10-12-21(24)25-14-16/h5-14,26H,4H2,1-3H3,(H2,24,25)
InChIKeyZOUQEIFYQVQXEF-UHFFFAOYSA-N
XLogP4.60
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 90314172) is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is ZOUQEIFYQVQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-4-22(2,3)26-29(27,28)20-8-6-5-7-18(20)15-9-11-17(19(23)13-15)16-10-12-21(24)25-14-16/h5-14,26H,4H2,1-3H3,(H2,24,25).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 413.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90314172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).