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

C17H13BrN6O2S2 — CID 44592211

IUPAC4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Br)c4)c3s2)cc1
InChIInChI=1S/C17H13BrN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyDXXVAXOWZWEBHE-UHFFFAOYSA-N
MW477.37 g/mol
LogP3.98
Rot. Bonds5

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

4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 44592211) has the molecular formula C17H13BrN6O2S2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID44592211
Molecular FormulaC17H13BrN6O2S2
Molecular Weight477.37 g/mol
Exact Mass475.97
IUPAC Name4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Br)c4)c3s2)cc1
InChIInChI=1S/C17H13BrN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyDXXVAXOWZWEBHE-UHFFFAOYSA-N
XLogP3.98
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 44592211) is 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Br)c4)c3s2)cc1.
What is the InChIKey of 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is DXXVAXOWZWEBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24).
What are the key properties of 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 477.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-bromoanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44592211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).