4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide

C17H12ClFN6O2S2 — CID 44592212

IUPAC4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C17H12ClFN6O2S2/c18-12-7-10(3-6-13(12)19)23-15-14-16(22-8-21-15)25-17(28-14)24-9-1-4-11(5-2-9)29(20,26)27/h1-8H,(H2,20,26,27)(H2,21,22,23,24,25)
InChIKeyQMAYPCNOXVCKRW-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.01
Rot. Bonds5

About 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 44592212) has the molecular formula C17H12ClFN6O2S2 and a molecular weight of 450.91 g/mol. Its IUPAC name is 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID44592212
Molecular FormulaC17H12ClFN6O2S2
Molecular Weight450.91 g/mol
Exact Mass450.01
IUPAC Name4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C17H12ClFN6O2S2/c18-12-7-10(3-6-13(12)19)23-15-14-16(22-8-21-15)25-17(28-14)24-9-1-4-11(5-2-9)29(20,26)27/h1-8H,(H2,20,26,27)(H2,21,22,23,24,25)
InChIKeyQMAYPCNOXVCKRW-UHFFFAOYSA-N
XLogP4.01
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 44592212) is 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1.
What is the InChIKey of 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is QMAYPCNOXVCKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O2S2/c18-12-7-10(3-6-13(12)19)23-15-14-16(22-8-21-15)25-17(28-14)24-9-1-4-11(5-2-9)29(20,26)27/h1-8H,(H2,20,26,27)(H2,21,22,23,24,25).
What are the key properties of 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 450.91 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44592212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).