3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate

C9H13NO6S3 — CID 15599385

IUPAC3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15)
InChIKeyOCRGOCPZGKKXCT-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.12
Rot. Bonds6

About 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate

3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate (PubChem CID 15599385) has the molecular formula C9H13NO6S3 and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate.

Molecular Properties

Compound Name3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate
PubChem CID15599385
Molecular FormulaC9H13NO6S3
Molecular Weight327.41 g/mol
Exact Mass326.99
IUPAC Name3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15)
InChIKeyOCRGOCPZGKKXCT-UHFFFAOYSA-N
XLogP0.12
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.12
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate?
The IUPAC name of 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate (CID 15599385) is 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate.
What is the SMILES notation for 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate?
The canonical SMILES for 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate is CC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1.
What is the InChIKey of 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate?
The InChIKey is OCRGOCPZGKKXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15).
What are the key properties of 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate?
3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate has a molecular weight of 327.41 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfamoylthiophen-2-yl)sulfonylpropyl acetate is sourced from PubChem (CID 15599385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).