4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide

C21H19ClFN5O2S — CID 25134678

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C21H19ClFN5O2S/c1-21(2,3)13-6-8-14(9-7-13)31(29,30)26-17-12-16(23)15(22)11-19(17)28-18-5-4-10-24-20(18)25-27-28/h4-12,26H,1-3H3
InChIKeyNVQPSLBPOUHGBX-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.71
Rot. Bonds4

About 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide (PubChem CID 25134678) has the molecular formula C21H19ClFN5O2S and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
PubChem CID25134678
Molecular FormulaC21H19ClFN5O2S
Molecular Weight459.93 g/mol
Exact Mass459.09
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C21H19ClFN5O2S/c1-21(2,3)13-6-8-14(9-7-13)31(29,30)26-17-12-16(23)15(22)11-19(17)28-18-5-4-10-24-20(18)25-27-28/h4-12,26H,1-3H3
InChIKeyNVQPSLBPOUHGBX-UHFFFAOYSA-N
XLogP4.71
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sgk1-IN-1
CID 71506845
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
N-(5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyridin-3-yl)-4-chlorobenzenesulfonamide
CID 42623385
N-(5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125256
n-(5-(2-Aminoimidazo[1,2-a]pyridin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125376
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 71537263
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
CID 71538952
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-3-fluorobenzenesulfonamide
CID 89464020
2-[1-(4-tert-butylphenyl)sulfonyl-4-piperidinyl]-6-chloro-1H-benzimidazole
CID 1430426
4-[[[3-(4-Chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 44530409
N-(2-chloro-5-imidazo[1,2-b]pyridazin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 53387410

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide (CID 25134678) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(Cl)cc2-n2nnc3ncccc32)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is NVQPSLBPOUHGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2S/c1-21(2,3)13-6-8-14(9-7-13)31(29,30)26-17-12-16(23)15(22)11-19(17)28-18-5-4-10-24-20(18)25-27-28/h4-12,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 459.93 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25134678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).