2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate

C19H20N2O5S2 — CID 34389309

IUPAC2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O5S2/c20-28(23,24)15-10-8-14(9-11-15)25-12-13-26-19(22)7-3-6-18-21-16-4-1-2-5-17(16)27-18/h1-2,4-5,8-11H,3,6-7,12-13H2,(H2,20,23,24)
InChIKeyUMKUYXUPWSJCNE-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.89
Rot. Bonds9

About 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate

2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 34389309) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID34389309
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O5S2/c20-28(23,24)15-10-8-14(9-11-15)25-12-13-26-19(22)7-3-6-18-21-16-4-1-2-5-17(16)27-18/h1-2,4-5,8-11H,3,6-7,12-13H2,(H2,20,23,24)
InChIKeyUMKUYXUPWSJCNE-UHFFFAOYSA-N
XLogP2.89
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 78822419
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4643082
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 34389309) is 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate is NS(=O)(=O)c1ccc(OCCOC(=O)CCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is UMKUYXUPWSJCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c20-28(23,24)15-10-8-14(9-11-15)25-12-13-26-19(22)7-3-6-18-21-16-4-1-2-5-17(16)27-18/h1-2,4-5,8-11H,3,6-7,12-13H2,(H2,20,23,24).
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate?
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 420.51 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 34389309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).