benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate

C27H43NO4S — CID 173367881

IUPACbenzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
SMILESCCCCCCCCCCCCC(=CC=CN(CC)CC)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H43NO4S/c1-4-7-8-9-10-11-12-13-14-16-20-25(21-19-24-28(5-2)6-3)27(29)32-33(30,31)26-22-17-15-18-23-26/h15,17-19,21-24H,4-14,16,20H2,1-3H3
InChIKeyBXHPOAFKXFKFKQ-UHFFFAOYSA-N
MW477.71 g/mol
LogP7.01
Rot. Bonds18

About benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate

benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate (PubChem CID 173367881) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate.

Molecular Properties

Compound Namebenzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
PubChem CID173367881
Molecular FormulaC27H43NO4S
Molecular Weight477.71 g/mol
Exact Mass477.29
IUPAC Namebenzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
SMILESCCCCCCCCCCCCC(=CC=CN(CC)CC)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H43NO4S/c1-4-7-8-9-10-11-12-13-14-16-20-25(21-19-24-28(5-2)6-3)27(29)32-33(30,31)26-22-17-15-18-23-26/h15,17-19,21-24H,4-14,16,20H2,1-3H3
InChIKeyBXHPOAFKXFKFKQ-UHFFFAOYSA-N
XLogP7.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
benzenesulfonyl docosanoate
CID 140514307
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
CID 172802375
CID 172802375
benzenesulfonyl icos-2-enoate
CID 142647317
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate?
The IUPAC name of benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate (CID 173367881) is benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate.
What is the SMILES notation for benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate?
The canonical SMILES for benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate is CCCCCCCCCCCCC(=CC=CN(CC)CC)C(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate?
The InChIKey is BXHPOAFKXFKFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO4S/c1-4-7-8-9-10-11-12-13-14-16-20-25(21-19-24-28(5-2)6-3)27(29)32-33(30,31)26-22-17-15-18-23-26/h15,17-19,21-24H,4-14,16,20H2,1-3H3.
What are the key properties of benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate?
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate has a molecular weight of 477.71 g/mol, XLogP of 7.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate is sourced from PubChem (CID 173367881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).