4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C18H22FN5O3S — CID 172608403

IUPAC4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(N3CCOC4(CCCC4)C3)n2)cc1
InChIInChI=1S/C18H22FN5O3S/c19-15-11-21-17(22-13-3-5-14(6-4-13)28(20,25)26)23-16(15)24-9-10-27-18(12-24)7-1-2-8-18/h3-6,11H,1-2,7-10,12H2,(H2,20,25,26)(H,21,22,23)
InChIKeyGCNKKPDAKOCRED-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.16
Rot. Bonds4

About 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 172608403) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID172608403
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(N3CCOC4(CCCC4)C3)n2)cc1
InChIInChI=1S/C18H22FN5O3S/c19-15-11-21-17(22-13-3-5-14(6-4-13)28(20,25)26)23-16(15)24-9-10-27-18(12-24)7-1-2-8-18/h3-6,11H,1-2,7-10,12H2,(H2,20,25,26)(H,21,22,23)
InChIKeyGCNKKPDAKOCRED-UHFFFAOYSA-N
XLogP2.16
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 58891146
[4-(2,2-dimethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80906159
4-[[5-bromo-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751569
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide
CID 162360033
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87757838
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
4-[(12-fluoro-10-hydroxyspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360235
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 172608403) is 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(F)c(N3CCOC4(CCCC4)C3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GCNKKPDAKOCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c19-15-11-21-17(22-13-3-5-14(6-4-13)28(20,25)26)23-16(15)24-9-10-27-18(12-24)7-1-2-8-18/h3-6,11H,1-2,7-10,12H2,(H2,20,25,26)(H,21,22,23).
What are the key properties of 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 407.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172608403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).