2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

C22H21FN4O2S — CID 90313977

IUPAC2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2C#N)c(F)c1
InChIInChI=1S/C22H21FN4O2S/c1-22(2,3)27-30(28,29)20-7-5-4-6-15(20)14-8-9-16(18(23)12-14)17-10-11-21(25)26-19(17)13-24/h4-12,27H,1-3H3,(H2,25,26)
InChIKeyUZNBDXFSQFABAG-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.09
Rot. Bonds4

About 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90313977) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
PubChem CID90313977
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2C#N)c(F)c1
InChIInChI=1S/C22H21FN4O2S/c1-22(2,3)27-30(28,29)20-7-5-4-6-15(20)14-8-9-16(18(23)12-14)17-10-11-21(25)26-19(17)13-24/h4-12,27H,1-3H3,(H2,25,26)
InChIKeyUZNBDXFSQFABAG-UHFFFAOYSA-N
XLogP4.09
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (CID 90313977) is 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2C#N)c(F)c1.
What is the InChIKey of 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is UZNBDXFSQFABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-22(2,3)27-30(28,29)20-7-5-4-6-15(20)14-8-9-16(18(23)12-14)17-10-11-21(25)26-19(17)13-24/h4-12,27H,1-3H3,(H2,25,26).
What are the key properties of 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-2-cyano-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90313977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).