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

C21H24N2O5S — CID 22574698

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CO)cc1C
InChIInChI=1S/C21H24N2O5S/c1-14-11-17(12-24)9-10-18(14)19-7-5-6-8-20(19)29(25,26)23(13-27-4)21-15(2)16(3)28-22-21/h5-11,24H,12-13H2,1-4H3
InChIKeyFJSKEPWMAHHWER-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.56
Rot. Bonds7

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide (PubChem CID 22574698) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide
PubChem CID22574698
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CO)cc1C
InChIInChI=1S/C21H24N2O5S/c1-14-11-17(12-24)9-10-18(14)19-7-5-6-8-20(19)29(25,26)23(13-27-4)21-15(2)16(3)28-22-21/h5-11,24H,12-13H2,1-4H3
InChIKeyFJSKEPWMAHHWER-UHFFFAOYSA-N
XLogP3.56
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide (CID 22574698) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide is COCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(CO)cc1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is FJSKEPWMAHHWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-11-17(12-24)9-10-18(14)19-7-5-6-8-20(19)29(25,26)23(13-27-4)21-15(2)16(3)28-22-21/h5-11,24H,12-13H2,1-4H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).