methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate

C18H16FNO4S — CID 6368287

IUPACmethyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16FNO4S/c1-24-18(21)12-11-17(13-20-15-9-7-14(19)8-10-15)25(22,23)16-5-3-2-4-6-16/h2-13,20H,1H3/b12-11+,17-13+
InChIKeyXHUUOLANMDUIAS-AETJLUGGSA-N
MW361.39 g/mol
LogP3.28
Rot. Bonds6

About methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate

methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate (PubChem CID 6368287) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
PubChem CID6368287
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Namemethyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16FNO4S/c1-24-18(21)12-11-17(13-20-15-9-7-14(19)8-10-15)25(22,23)16-5-3-2-4-6-16/h2-13,20H,1H3/b12-11+,17-13+
InChIKeyXHUUOLANMDUIAS-AETJLUGGSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate (CID 6368287) is methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate is COC(=O)/C=C/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
The InChIKey is XHUUOLANMDUIAS-AETJLUGGSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-24-18(21)12-11-17(13-20-15-9-7-14(19)8-10-15)25(22,23)16-5-3-2-4-6-16/h2-13,20H,1H3/b12-11+,17-13+.
What are the key properties of methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate has a molecular weight of 361.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate is sourced from PubChem (CID 6368287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).