3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C22H23FN6O5S — CID 68874854

IUPAC3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C22H23FN6O5S/c23-19-13-25-22(27-16-2-1-3-18(12-16)35(24,31)32)28-21(19)26-15-4-6-17(7-5-15)34-14-20(30)29-8-10-33-11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyFKRDLXPLXIEHNF-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.99
Rot. Bonds8

About 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68874854) has the molecular formula C22H23FN6O5S and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68874854
Molecular FormulaC22H23FN6O5S
Molecular Weight502.53 g/mol
Exact Mass502.14
IUPAC Name3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C22H23FN6O5S/c23-19-13-25-22(27-16-2-1-3-18(12-16)35(24,31)32)28-21(19)26-15-4-6-17(7-5-15)34-14-20(30)29-8-10-33-11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyFKRDLXPLXIEHNF-UHFFFAOYSA-N
XLogP1.99
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 68874854) is 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FKRDLXPLXIEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O5S/c23-19-13-25-22(27-16-2-1-3-18(12-16)35(24,31)32)28-21(19)26-15-4-6-17(7-5-15)34-14-20(30)29-8-10-33-11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 502.53 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68874854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).