N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide

C22H21FN4O2S — CID 90313645

IUPACN-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccn3cnnc3c2)c(F)c1
InChIInChI=1S/C22H21FN4O2S/c1-22(2,3)26-30(28,29)20-7-5-4-6-18(20)15-8-9-17(19(23)12-15)16-10-11-27-14-24-25-21(27)13-16/h4-14,26H,1-3H3
InChIKeyMRUYQWHGBUHFNB-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.28
Rot. Bonds4

About N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide

N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide (PubChem CID 90313645) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide
PubChem CID90313645
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccn3cnnc3c2)c(F)c1
InChIInChI=1S/C22H21FN4O2S/c1-22(2,3)26-30(28,29)20-7-5-4-6-18(20)15-8-9-17(19(23)12-15)16-10-11-27-14-24-25-21(27)13-16/h4-14,26H,1-3H3
InChIKeyMRUYQWHGBUHFNB-UHFFFAOYSA-N
XLogP4.28
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide (CID 90313645) is N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccn3cnnc3c2)c(F)c1.
What is the InChIKey of N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide?
The InChIKey is MRUYQWHGBUHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-22(2,3)26-30(28,29)20-7-5-4-6-18(20)15-8-9-17(19(23)12-15)16-10-11-27-14-24-25-21(27)13-16/h4-14,26H,1-3H3.
What are the key properties of N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide?
N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90313645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).