4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide

C19H27NO4S — CID 6479326

IUPAC4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide
SMILESCCC(=O)C(CC/C=C/CCc1ccc(S(N)(=O)=O)cc1)C(=O)CC
InChIInChI=1S/C19H27NO4S/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(14-12-15)25(20,23)24/h5-6,11-14,17H,3-4,7-10H2,1-2H3,(H2,20,23,24)/b6-5+
InChIKeyOEUSFIWGQZUUCC-AATRIKPKSA-N
MW365.50 g/mol
LogP3.18
Rot. Bonds11

About 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide

4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide (PubChem CID 6479326) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide
PubChem CID6479326
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide
SMILESCCC(=O)C(CC/C=C/CCc1ccc(S(N)(=O)=O)cc1)C(=O)CC
InChIInChI=1S/C19H27NO4S/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(14-12-15)25(20,23)24/h5-6,11-14,17H,3-4,7-10H2,1-2H3,(H2,20,23,24)/b6-5+
InChIKeyOEUSFIWGQZUUCC-AATRIKPKSA-N
XLogP3.18
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide (CID 6479326) is 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide is CCC(=O)C(CC/C=C/CCc1ccc(S(N)(=O)=O)cc1)C(=O)CC.
What is the InChIKey of 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide?
The InChIKey is OEUSFIWGQZUUCC-AATRIKPKSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(14-12-15)25(20,23)24/h5-6,11-14,17H,3-4,7-10H2,1-2H3,(H2,20,23,24)/b6-5+.
What are the key properties of 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide?
4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide is sourced from PubChem (CID 6479326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).