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

C25H29FN2O7S — CID 22574623

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(C=O)cc1COCCF
InChIInChI=1S/C25H29FN2O7S/c1-18-19(2)35-27-25(18)28(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-29)14-21(22)16-33-11-10-26/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyTWSXBXKOUQHSQJ-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.07
Rot. Bonds14

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574623) has the molecular formula C25H29FN2O7S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22574623
Molecular FormulaC25H29FN2O7S
Molecular Weight520.58 g/mol
Exact Mass520.17
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(C=O)cc1COCCF
InChIInChI=1S/C25H29FN2O7S/c1-18-19(2)35-27-25(18)28(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-29)14-21(22)16-33-11-10-26/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyTWSXBXKOUQHSQJ-UHFFFAOYSA-N
XLogP4.07
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.07
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-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574623) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(C=O)cc1COCCF.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is TWSXBXKOUQHSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O7S/c1-18-19(2)35-27-25(18)28(17-34-13-12-32-3)36(30,31)24-7-5-4-6-23(24)22-9-8-20(15-29)14-21(22)16-33-11-10-26/h4-9,14-15H,10-13,16-17H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 520.58 g/mol, XLogP of 4.07, 14 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-(2-fluoroethoxymethyl)-4-formylphenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).