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

C25H32N2O7S — CID 22574640

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CO)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C25H32N2O7S/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/h6-11,14,28H,5,12-13,15-17H2,1-4H3
InChIKeyMFBKJTJSJFJLDI-UHFFFAOYSA-N
MW504.61 g/mol
LogP3.80
Rot. Bonds13

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (PubChem CID 22574640) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
PubChem CID22574640
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CO)ccc1-c1ccccc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C25H32N2O7S/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/h6-11,14,28H,5,12-13,15-17H2,1-4H3
InChIKeyMFBKJTJSJFJLDI-UHFFFAOYSA-N
XLogP3.80
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide (CID 22574640) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is CCOCc1cc(CO)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-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
The InChIKey is MFBKJTJSJFJLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/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/h6-11,14,28H,5,12-13,15-17H2,1-4H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide has a molecular weight of 504.61 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 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-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).