(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide

C15H20FNO3S — CID 75407386

IUPAC(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-15(2,3)21(19,20)11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+
InChIKeyRHKUHCQJHRKDON-RMKNXTFCSA-N
MW313.39 g/mol
LogP2.17
Rot. Bonds5

About (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 75407386) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID75407386
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-15(2,3)21(19,20)11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+
InChIKeyRHKUHCQJHRKDON-RMKNXTFCSA-N
XLogP2.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084038
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
(E)-N-[2-(cyclopropylamino)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 55100390
(E)-3-(4-fluorophenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
CID 9188764
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide (CID 75407386) is (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide is CC(C)(C)S(=O)(=O)CCNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is RHKUHCQJHRKDON-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,3)21(19,20)11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+.
What are the key properties of (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 313.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 75407386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).