2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide

C19H21BrN4O2S — CID 133482451

IUPAC2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1CNc1ccnc2cc(Br)cnc12
InChIInChI=1S/C19H21BrN4O2S/c1-19(2,3)24-27(25,26)17-7-5-4-6-13(17)11-22-15-8-9-21-16-10-14(20)12-23-18(15)16/h4-10,12,24H,11H2,1-3H3,(H,21,22)
InChIKeyOEUOBCHGTHQTHI-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.08
Rot. Bonds5

About 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide

2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide (PubChem CID 133482451) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide
PubChem CID133482451
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Name2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1CNc1ccnc2cc(Br)cnc12
InChIInChI=1S/C19H21BrN4O2S/c1-19(2,3)24-27(25,26)17-7-5-4-6-13(17)11-22-15-8-9-21-16-10-14(20)12-23-18(15)16/h4-10,12,24H,11H2,1-3H3,(H,21,22)
InChIKeyOEUOBCHGTHQTHI-UHFFFAOYSA-N
XLogP4.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide (CID 133482451) is 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1CNc1ccnc2cc(Br)cnc12.
What is the InChIKey of 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is OEUOBCHGTHQTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c1-19(2,3)24-27(25,26)17-7-5-4-6-13(17)11-22-15-8-9-21-16-10-14(20)12-23-18(15)16/h4-10,12,24H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide?
2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 449.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 133482451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).