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

C21H26N2O6S2 — CID 59145812

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1sc(C)cc1-c1ccc(CO)cc1
InChIInChI=1S/C21H26N2O6S2/c1-14-11-19(18-7-5-17(12-24)6-8-18)21(30-14)31(25,26)23(13-28-10-9-27-4)20-15(2)16(3)29-22-20/h5-8,11,24H,9-10,12-13H2,1-4H3
InChIKeyHRYCRYCURMFDPP-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.64
Rot. Bonds10

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide (PubChem CID 59145812) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
PubChem CID59145812
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1sc(C)cc1-c1ccc(CO)cc1
InChIInChI=1S/C21H26N2O6S2/c1-14-11-19(18-7-5-17(12-24)6-8-18)21(30-14)31(25,26)23(13-28-10-9-27-4)20-15(2)16(3)29-22-20/h5-8,11,24H,9-10,12-13H2,1-4H3
InChIKeyHRYCRYCURMFDPP-UHFFFAOYSA-N
XLogP3.64
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.64
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)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide (CID 59145812) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1sc(C)cc1-c1ccc(CO)cc1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The InChIKey is HRYCRYCURMFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-14-11-19(18-7-5-17(12-24)6-8-18)21(30-14)31(25,26)23(13-28-10-9-27-4)20-15(2)16(3)29-22-20/h5-8,11,24H,9-10,12-13H2,1-4H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide has a molecular weight of 466.58 g/mol, XLogP of 3.64, 10 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)-3-[4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59145812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).