3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C20H22N6O3S — CID 134131331

IUPAC3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C20H22N6O3S/c21-30(27,28)18-3-1-2-16(14-18)23-19-8-9-22-20(25-19)24-15-4-6-17(7-5-15)26-10-12-29-13-11-26/h1-9,14H,10-13H2,(H2,21,27,28)(H2,22,23,24,25)
InChIKeySTXCPEAJNNAAMI-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.45
Rot. Bonds6

About 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 134131331) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID134131331
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C20H22N6O3S/c21-30(27,28)18-3-1-2-16(14-18)23-19-8-9-22-20(25-19)24-15-4-6-17(7-5-15)26-10-12-29-13-11-26/h1-9,14H,10-13H2,(H2,21,27,28)(H2,22,23,24,25)
InChIKeySTXCPEAJNNAAMI-UHFFFAOYSA-N
XLogP2.45
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 134131331) is 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is STXCPEAJNNAAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c21-30(27,28)18-3-1-2-16(14-18)23-19-8-9-22-20(25-19)24-15-4-6-17(7-5-15)26-10-12-29-13-11-26/h1-9,14H,10-13H2,(H2,21,27,28)(H2,22,23,24,25).
What are the key properties of 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 426.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134131331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).