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

C25H30N2O7S — CID 22574827

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(C=O)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C25H30N2O7S/c1-5-32-16-21-14-20(15-28)10-11-22(21)23-8-6-7-9-24(23)35(29,30)27(17-33-13-12-31-4)25-18(2)19(3)34-26-25/h6-11,14-15H,5,12-13,16-17H2,1-4H3
InChIKeyDBDQIGSMUGYNJA-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.12
Rot. Bonds13

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574827) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22574827
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(C=O)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C25H30N2O7S/c1-5-32-16-21-14-20(15-28)10-11-22(21)23-8-6-7-9-24(23)35(29,30)27(17-33-13-12-31-4)25-18(2)19(3)34-26-25/h6-11,14-15H,5,12-13,16-17H2,1-4H3
InChIKeyDBDQIGSMUGYNJA-UHFFFAOYSA-N
XLogP4.12
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574827) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is CCOCc1cc(C=O)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is DBDQIGSMUGYNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-5-32-16-21-14-20(15-28)10-11-22(21)23-8-6-7-9-24(23)35(29,30)27(17-33-13-12-31-4)25-18(2)19(3)34-26-25/h6-11,14-15H,5,12-13,16-17H2,1-4H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 502.59 g/mol, XLogP of 4.12, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).