N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide

C23H26N2O6S — CID 11178608

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(C=O)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C23H26N2O6S/c1-5-30-14-19-12-18(13-26)10-11-20(19)21-8-6-7-9-22(21)32(27,28)25(15-29-4)23-16(2)17(3)31-24-23/h6-13H,5,14-15H2,1-4H3
InChIKeyYJSOCQGRDOGPLH-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.11
Rot. Bonds10

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide (PubChem CID 11178608) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide
PubChem CID11178608
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(C=O)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C23H26N2O6S/c1-5-30-14-19-12-18(13-26)10-11-20(19)21-8-6-7-9-22(21)32(27,28)25(15-29-4)23-16(2)17(3)31-24-23/h6-13H,5,14-15H2,1-4H3
InChIKeyYJSOCQGRDOGPLH-UHFFFAOYSA-N
XLogP4.11
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide (CID 11178608) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(C=O)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is YJSOCQGRDOGPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-5-30-14-19-12-18(13-26)10-11-20(19)21-8-6-7-9-22(21)32(27,28)25(15-29-4)23-16(2)17(3)31-24-23/h6-13H,5,14-15H2,1-4H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 11178608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).