4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H24N6O3S — CID 122328472

IUPAC4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2cc(-n3ccc(C)n3)ncn2)cc1C
InChIInChI=1S/C19H24N6O3S/c1-4-28-17-6-5-16(11-14(17)2)29(26,27)23-9-8-20-18-12-19(22-13-21-18)25-10-7-15(3)24-25/h5-7,10-13,23H,4,8-9H2,1-3H3,(H,20,21,22)
InChIKeyHFDZQOZVBPHWAO-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.07
Rot. Bonds9

About 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122328472) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122328472
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2cc(-n3ccc(C)n3)ncn2)cc1C
InChIInChI=1S/C19H24N6O3S/c1-4-28-17-6-5-16(11-14(17)2)29(26,27)23-9-8-20-18-12-19(22-13-21-18)25-10-7-15(3)24-25/h5-7,10-13,23H,4,8-9H2,1-3H3,(H,20,21,22)
InChIKeyHFDZQOZVBPHWAO-UHFFFAOYSA-N
XLogP2.07
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.07
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

3-chloro-4-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328513
4-ethoxy-3-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290992
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122328481
5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328448
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 122290271
4-ethoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122327122
2,4-diethoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122327407
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
2-methoxy-5-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]benzamide
CID 122327373
1-(3-methylphenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328463

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122328472) is 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCNc2cc(-n3ccc(C)n3)ncn2)cc1C.
What is the InChIKey of 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is HFDZQOZVBPHWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-4-28-17-6-5-16(11-14(17)2)29(26,27)23-9-8-20-18-12-19(22-13-21-18)25-10-7-15(3)24-25/h5-7,10-13,23H,4,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122328472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).