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

C18H16FNO4S — CID 3313953

IUPACmethyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
SMILESCOC(=O)C=CC(=CNc1ccc(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
InChIKeyXHUUOLANMDUIAS-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.28
Rot. Bonds6

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

methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate (PubChem CID 3313953) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
PubChem CID3313953
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Namemethyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
SMILESCOC(=O)C=CC(=CNc1ccc(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
InChIKeyXHUUOLANMDUIAS-UHFFFAOYSA-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'}

Analyze methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acs.jmedchem.1c00409_ST.659
CID 2799800
acs.jmedchem.1c00409_ST.577
CID 2799801
ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 2819301
ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate
CID 2819302
Methyl 5-(4-fluoroanilino)-4-(phenylsulfonyl)-2,4-pentadienoate
CID 6368287
Ethyl 3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate
CID 3717079
Ethyl 2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 3767456
methyl (2E,4Z)-4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
CID 5790532
Crotonic acid, 4-(p-((p-acetamidophenyl)sulfonyl)anilino)-4-oxo-
CID 6366804
ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate
CID 6976437
methyl (E)-3-(3-fluoroanilino)-2-methylsulfonylprop-2-enoate
CID 10038933
methyl (E)-3-(3-fluoroanilino)-2-methylsulfinylprop-2-enoate
CID 10106497

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
The IUPAC name of methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate (CID 3313953) is methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate is COC(=O)C=CC(=CNc1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
The InChIKey is XHUUOLANMDUIAS-UHFFFAOYSA-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.
What are the key properties of methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate?
methyl 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 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate is sourced from PubChem (CID 3313953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).