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

C23H17N5O3S — CID 10114338

IUPAC4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4noc(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C23H17N5O3S/c24-32(29,30)18-9-7-17(8-10-18)26-23-25-13-12-20(27-23)16-6-11-21-19(14-16)22(31-28-21)15-4-2-1-3-5-15/h1-14H,(H2,24,29,30)(H,25,26,27)
InChIKeyMIQDHSOVALFWKS-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.34
Rot. Bonds5

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

4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10114338) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10114338
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC Name4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4noc(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C23H17N5O3S/c24-32(29,30)18-9-7-17(8-10-18)26-23-25-13-12-20(27-23)16-6-11-21-19(14-16)22(31-28-21)15-4-2-1-3-5-15/h1-14H,(H2,24,29,30)(H,25,26,27)
InChIKeyMIQDHSOVALFWKS-UHFFFAOYSA-N
XLogP4.34
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 10114338) is 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4noc(-c5ccccc5)c4c3)n2)cc1.
What is the InChIKey of 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MIQDHSOVALFWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S/c24-32(29,30)18-9-7-17(8-10-18)26-23-25-13-12-20(27-23)16-6-11-21-19(14-16)22(31-28-21)15-4-2-1-3-5-15/h1-14H,(H2,24,29,30)(H,25,26,27).
What are the key properties of 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 443.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10114338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).