5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide

C13H17BrN2O5S2 — CID 23445447

IUPAC5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide
SMILESCOC(C)OCN(c1onc(C)c1C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O5S2/c1-8-9(2)15-21-13(8)16(7-20-10(3)19-4)23(17,18)12-6-5-11(14)22-12/h5-6,10H,7H2,1-4H3
InChIKeyVOSXNFQBTDTJKW-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.28
Rot. Bonds7

About 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide

5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide (PubChem CID 23445447) has the molecular formula C13H17BrN2O5S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide
PubChem CID23445447
Molecular FormulaC13H17BrN2O5S2
Molecular Weight425.33 g/mol
Exact Mass423.98
IUPAC Name5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide
SMILESCOC(C)OCN(c1onc(C)c1C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O5S2/c1-8-9(2)15-21-13(8)16(7-20-10(3)19-4)23(17,18)12-6-5-11(14)22-12/h5-6,10H,7H2,1-4H3
InChIKeyVOSXNFQBTDTJKW-UHFFFAOYSA-N
XLogP3.28
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide (CID 23445447) is 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide is COC(C)OCN(c1onc(C)c1C)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide?
The InChIKey is VOSXNFQBTDTJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S2/c1-8-9(2)15-21-13(8)16(7-20-10(3)19-4)23(17,18)12-6-5-11(14)22-12/h5-6,10H,7H2,1-4H3.
What are the key properties of 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide?
5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide has a molecular weight of 425.33 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 23445447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).