3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide

C22H19N5O3S — CID 134138404

IUPAC3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1ccccc1Oc1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H19N5O3S/c23-19-6-1-2-7-21(19)30-17-10-8-15(9-11-17)20-12-13-25-22(27-20)26-16-4-3-5-18(14-16)31(24,28)29/h1-14H,23H2,(H2,24,28,29)(H,25,26,27)
InChIKeyNPGLJLARCNRSKO-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.91
Rot. Bonds6

About 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 134138404) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID134138404
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1ccccc1Oc1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H19N5O3S/c23-19-6-1-2-7-21(19)30-17-10-8-15(9-11-17)20-12-13-25-22(27-20)26-16-4-3-5-18(14-16)31(24,28)29/h1-14H,23H2,(H2,24,28,29)(H,25,26,27)
InChIKeyNPGLJLARCNRSKO-UHFFFAOYSA-N
XLogP3.91
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 134138404) is 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide is Nc1ccccc1Oc1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1.
What is the InChIKey of 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NPGLJLARCNRSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c23-19-6-1-2-7-21(19)30-17-10-8-15(9-11-17)20-12-13-25-22(27-20)26-16-4-3-5-18(14-16)31(24,28)29/h1-14H,23H2,(H2,24,28,29)(H,25,26,27).
What are the key properties of 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 433.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134138404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).