2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide

C21H22FN3O3S — CID 90313387

IUPAC2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1
InChIInChI=1S/C21H22FN3O3S/c1-21(2,13-26)25-29(27,28)19-6-4-3-5-17(19)14-7-9-16(18(22)11-14)15-8-10-20(23)24-12-15/h3-12,25-26H,13H2,1-2H3,(H2,23,24)
InChIKeySUUULLYGSDTTAT-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.19
Rot. Bonds6

About 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide

2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 90313387) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID90313387
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1
InChIInChI=1S/C21H22FN3O3S/c1-21(2,13-26)25-29(27,28)19-6-4-3-5-17(19)14-7-9-16(18(22)11-14)15-8-10-20(23)24-12-15/h3-12,25-26H,13H2,1-2H3,(H2,23,24)
InChIKeySUUULLYGSDTTAT-UHFFFAOYSA-N
XLogP3.19
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide (CID 90313387) is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide is CC(C)(CO)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-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is SUUULLYGSDTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-21(2,13-26)25-29(27,28)19-6-4-3-5-17(19)14-7-9-16(18(22)11-14)15-8-10-20(23)24-12-15/h3-12,25-26H,13H2,1-2H3,(H2,23,24).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90313387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).