(4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate

C16H19NO4S2 — CID 171554041

IUPAC(4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate
SMILESCCCCNC(=O)c1cc(S(=O)(=O)Oc2ccc(C)cc2)cs1
InChIInChI=1S/C16H19NO4S2/c1-3-4-9-17-16(18)15-10-14(11-22-15)23(19,20)21-13-7-5-12(2)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyFIAGGGHXTGPXCQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.35
Rot. Bonds7

About (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate

(4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate (PubChem CID 171554041) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate
PubChem CID171554041
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name(4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate
SMILESCCCCNC(=O)c1cc(S(=O)(=O)Oc2ccc(C)cc2)cs1
InChIInChI=1S/C16H19NO4S2/c1-3-4-9-17-16(18)15-10-14(11-22-15)23(19,20)21-13-7-5-12(2)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyFIAGGGHXTGPXCQ-UHFFFAOYSA-N
XLogP3.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate?
The IUPAC name of (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate (CID 171554041) is (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate.
What is the SMILES notation for (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate?
The canonical SMILES for (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate is CCCCNC(=O)c1cc(S(=O)(=O)Oc2ccc(C)cc2)cs1.
What is the InChIKey of (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate?
The InChIKey is FIAGGGHXTGPXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-3-4-9-17-16(18)15-10-14(11-22-15)23(19,20)21-13-7-5-12(2)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate?
(4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate has a molecular weight of 353.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-(butylcarbamoyl)thiophene-3-sulfonate is sourced from PubChem (CID 171554041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).