4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C22H18N4O3S — CID 134153774

IUPAC4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C22H18N4O3S/c23-30(27,28)20-12-8-17(9-13-20)25-22-24-15-14-21(26-22)16-6-10-19(11-7-16)29-18-4-2-1-3-5-18/h1-15H,(H2,23,27,28)(H,24,25,26)
InChIKeyMJDVCQBEPHYBLV-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.33
Rot. Bonds6

About 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 134153774) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID134153774
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C22H18N4O3S/c23-30(27,28)20-12-8-17(9-13-20)25-22-24-15-14-21(26-22)16-6-10-19(11-7-16)29-18-4-2-1-3-5-18/h1-15H,(H2,23,27,28)(H,24,25,26)
InChIKeyMJDVCQBEPHYBLV-UHFFFAOYSA-N
XLogP4.33
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 134153774) is 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MJDVCQBEPHYBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-30(27,28)20-12-8-17(9-13-20)25-22-24-15-14-21(26-22)16-6-10-19(11-7-16)29-18-4-2-1-3-5-18/h1-15H,(H2,23,27,28)(H,24,25,26).
What are the key properties of 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134153774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).