5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C17H19FN6O3S — CID 122328448

IUPAC5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCCNc1cc(-n2ccc(C)n2)ncn1
InChIInChI=1S/C17H19FN6O3S/c1-12-5-8-24(23-12)17-10-16(20-11-21-17)19-6-7-22-28(25,26)15-9-13(18)3-4-14(15)27-2/h3-5,8-11,22H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyNXASTDLMHREEPZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.51
Rot. Bonds8

About 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122328448) has the molecular formula C17H19FN6O3S and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122328448
Molecular FormulaC17H19FN6O3S
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCCNc1cc(-n2ccc(C)n2)ncn1
InChIInChI=1S/C17H19FN6O3S/c1-12-5-8-24(23-12)17-10-16(20-11-21-17)19-6-7-22-28(25,26)15-9-13(18)3-4-14(15)27-2/h3-5,8-11,22H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyNXASTDLMHREEPZ-UHFFFAOYSA-N
XLogP1.51
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514
4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328472
3-chloro-4-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328513
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122328888
1-(3-methylphenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328463
2-methoxy-5-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327866
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122328481
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122328631
5-fluoro-2-methoxy-N-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122305268
2-methoxy-5-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]benzamide
CID 122327373
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 121072620

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122328448) is 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCCNc1cc(-n2ccc(C)n2)ncn1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is NXASTDLMHREEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3S/c1-12-5-8-24(23-12)17-10-16(20-11-21-17)19-6-7-22-28(25,26)15-9-13(18)3-4-14(15)27-2/h3-5,8-11,22H,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 406.44 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122328448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).