[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate

C18H18FNO4S — CID 6213055

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C18H18FNO4S/c1-20(2)25(22,23)17-8-4-6-15(12-17)13-24-18(21)10-9-14-5-3-7-16(19)11-14/h3-12H,13H2,1-2H3/b10-9+
InChIKeyHLKVTLFUCMRDQX-MDZDMXLPSA-N
MW363.41 g/mol
LogP2.83
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate

[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 6213055) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID6213055
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C18H18FNO4S/c1-20(2)25(22,23)17-8-4-6-15(12-17)13-24-18(21)10-9-14-5-3-7-16(19)11-14/h3-12H,13H2,1-2H3/b10-9+
InChIKeyHLKVTLFUCMRDQX-MDZDMXLPSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2494695
3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787679
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815990
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2330804
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 3-(3-fluorophenyl)prop-2-enoate
CID 3901481
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate (CID 6213055) is [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate is CN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2cccc(F)c2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is HLKVTLFUCMRDQX-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-20(2)25(22,23)17-8-4-6-15(12-17)13-24-18(21)10-9-14-5-3-7-16(19)11-14/h3-12H,13H2,1-2H3/b10-9+.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate?
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6213055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).