4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide

C17H10BrClFN5O2S — CID 59428112

IUPAC4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H10BrClFN5O2S/c18-12-5-4-11(9-13(12)20)28(26,27)23-14-6-3-10(19)8-16(14)25-15-2-1-7-21-17(15)22-24-25/h1-9,23H
InChIKeyAXRMXKJZDPADNA-UHFFFAOYSA-N
MW482.72 g/mol
LogP4.17
Rot. Bonds4

About 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide

4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide (PubChem CID 59428112) has the molecular formula C17H10BrClFN5O2S and a molecular weight of 482.72 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide
PubChem CID59428112
Molecular FormulaC17H10BrClFN5O2S
Molecular Weight482.72 g/mol
Exact Mass480.94
IUPAC Name4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H10BrClFN5O2S/c18-12-5-4-11(9-13(12)20)28(26,27)23-14-6-3-10(19)8-16(14)25-15-2-1-7-21-17(15)22-24-25/h1-9,23H
InChIKeyAXRMXKJZDPADNA-UHFFFAOYSA-N
XLogP4.17
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide (CID 59428112) is 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(Cl)cc1-n1nnc2ncccc21)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is AXRMXKJZDPADNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFN5O2S/c18-12-5-4-11(9-13(12)20)28(26,27)23-14-6-3-10(19)8-16(14)25-15-2-1-7-21-17(15)22-24-25/h1-9,23H.
What are the key properties of 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide?
4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 482.72 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 59428112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).