2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate

C17H17NO5S2 — CID 30912081

IUPAC2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)[C@H]2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H17NO5S2/c18-25(20,21)14-7-5-13(6-8-14)22-9-10-23-17(19)16-11-12-3-1-2-4-15(12)24-16/h1-8,16H,9-11H2,(H2,18,20,21)/t16-/m1/s1
InChIKeyCBVYZPIYIDDRTL-MRXNPFEDSA-N
MW379.46 g/mol
LogP1.97
Rot. Bonds6

About 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate

2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 30912081) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID30912081
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)[C@H]2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H17NO5S2/c18-25(20,21)14-7-5-13(6-8-14)22-9-10-23-17(19)16-11-12-3-1-2-4-15(12)24-16/h1-8,16H,9-11H2,(H2,18,20,21)/t16-/m1/s1
InChIKeyCBVYZPIYIDDRTL-MRXNPFEDSA-N
XLogP1.97
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate (CID 30912081) is 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate is NS(=O)(=O)c1ccc(OCCOC(=O)[C@H]2Cc3ccccc3S2)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is CBVYZPIYIDDRTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO5S2/c18-25(20,21)14-7-5-13(6-8-14)22-9-10-23-17(19)16-11-12-3-1-2-4-15(12)24-16/h1-8,16H,9-11H2,(H2,18,20,21)/t16-/m1/s1.
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 30912081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).