N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide

C26H28N4O6S — CID 18663199

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncccn2)cc1CO
InChIInChI=1S/C26H28N4O6S/c1-18-19(2)36-29-26(18)30(17-35-14-13-34-3)37(32,33)24-8-5-4-7-23(24)22-10-9-20(15-21(22)16-31)25-27-11-6-12-28-25/h4-12,15,31H,13-14,16-17H2,1-3H3
InChIKeyMMYYXFWAXPHARP-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.72
Rot. Bonds11

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 18663199) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID18663199
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncccn2)cc1CO
InChIInChI=1S/C26H28N4O6S/c1-18-19(2)36-29-26(18)30(17-35-14-13-34-3)37(32,33)24-8-5-4-7-23(24)22-10-9-20(15-21(22)16-31)25-27-11-6-12-28-25/h4-12,15,31H,13-14,16-17H2,1-3H3
InChIKeyMMYYXFWAXPHARP-UHFFFAOYSA-N
XLogP3.72
TPSA127.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 18663199) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncccn2)cc1CO.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is MMYYXFWAXPHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-18-19(2)36-29-26(18)30(17-35-14-13-34-3)37(32,33)24-8-5-4-7-23(24)22-10-9-20(15-21(22)16-31)25-27-11-6-12-28-25/h4-12,15,31H,13-14,16-17H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(hydroxymethyl)-4-pyrimidin-2-ylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 18663199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).