2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

C21H23FN4O3S — CID 90314360

IUPAC2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCOc1nc(-c2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2F)cnc1N
InChIInChI=1S/C21H23FN4O3S/c1-21(2,3)26-30(27,28)18-8-6-5-7-14(18)13-9-10-15(16(22)11-13)17-12-24-19(23)20(25-17)29-4/h5-12,26H,1-4H3,(H2,23,24)
InChIKeyDKBRLCBOZCUJNN-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90314360) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
PubChem CID90314360
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCOc1nc(-c2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2F)cnc1N
InChIInChI=1S/C21H23FN4O3S/c1-21(2,3)26-30(27,28)18-8-6-5-7-14(18)13-9-10-15(16(22)11-13)17-12-24-19(23)20(25-17)29-4/h5-12,26H,1-4H3,(H2,23,24)
InChIKeyDKBRLCBOZCUJNN-UHFFFAOYSA-N
XLogP3.62
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (CID 90314360) is 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is COc1nc(-c2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2F)cnc1N.
What is the InChIKey of 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is DKBRLCBOZCUJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-21(2,3)26-30(27,28)18-8-6-5-7-14(18)13-9-10-15(16(22)11-13)17-12-24-19(23)20(25-17)29-4/h5-12,26H,1-4H3,(H2,23,24).
What are the key properties of 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-6-methoxypyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90314360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).