4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C22H16N6O3S — CID 10366169

IUPAC4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4noc(-c5cccnc5)c4c3)n2)cc1
InChIInChI=1S/C22H16N6O3S/c23-32(29,30)17-6-4-16(5-7-17)26-22-25-11-9-19(27-22)14-3-8-20-18(12-14)21(31-28-20)15-2-1-10-24-13-15/h1-13H,(H2,23,29,30)(H,25,26,27)
InChIKeyZLZLVZBWRDHSMM-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.74
Rot. Bonds5

About 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10366169) has the molecular formula C22H16N6O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10366169
Molecular FormulaC22H16N6O3S
Molecular Weight444.48 g/mol
Exact Mass444.10
IUPAC Name4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4noc(-c5cccnc5)c4c3)n2)cc1
InChIInChI=1S/C22H16N6O3S/c23-32(29,30)17-6-4-16(5-7-17)26-22-25-11-9-19(27-22)14-3-8-20-18(12-14)21(31-28-20)15-2-1-10-24-13-15/h1-13H,(H2,23,29,30)(H,25,26,27)
InChIKeyZLZLVZBWRDHSMM-UHFFFAOYSA-N
XLogP3.74
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10114338
N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
CID 10134485
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982
4-[[4-(4-cyanophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11688891
N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide
CID 22632293
4-[3-(2-morpholin-4-ylpyrimidin-4-yl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine;3-N-[4-[3-(2-morpholin-4-ylpyrimidin-4-yl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]benzene-1,3-diamine;N-phenyl-4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-amine;4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-amine;4-(3-pyrimidin-4-yl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
CID 160506487
4-[[4-(4-propylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11660670
N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 25212381
4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 134146398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 10366169) is 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4noc(-c5cccnc5)c4c3)n2)cc1.
What is the InChIKey of 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZLZLVZBWRDHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S/c23-32(29,30)17-6-4-16(5-7-17)26-22-25-11-9-19(27-22)14-3-8-20-18(12-14)21(31-28-20)15-2-1-10-24-13-15/h1-13H,(H2,23,29,30)(H,25,26,27).
What are the key properties of 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 444.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10366169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).