4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

C18H22N6O3S — CID 22273524

IUPAC4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIInChI=1S/C18H22N6O3S/c1-13-20-12-17(24(13)2)16-8-9-19-18(23-16)22-14-4-6-15(7-5-14)28(25,26)21-10-11-27-3/h4-9,12,21H,10-11H2,1-3H3,(H,19,22,23)
InChIKeyXYZNJJAFIUQYLC-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.85
Rot. Bonds8

About 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 22273524) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID22273524
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIInChI=1S/C18H22N6O3S/c1-13-20-12-17(24(13)2)16-8-9-19-18(23-16)22-14-4-6-15(7-5-14)28(25,26)21-10-11-27-3/h4-9,12,21H,10-11H2,1-3H3,(H,19,22,23)
InChIKeyXYZNJJAFIUQYLC-UHFFFAOYSA-N
XLogP1.85
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 22273524) is 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1.
What is the InChIKey of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is XYZNJJAFIUQYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-13-20-12-17(24(13)2)16-8-9-19-18(23-16)22-14-4-6-15(7-5-14)28(25,26)21-10-11-27-3/h4-9,12,21H,10-11H2,1-3H3,(H,19,22,23).
What are the key properties of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 22273524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).