(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide

C19H17ClFNO3S — CID 8744549

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCSCc1ccccc1F
InChIInChI=1S/C19H17ClFNO3S/c20-15-9-13(10-17-19(15)25-12-24-17)5-6-18(23)22-7-8-26-11-14-3-1-2-4-16(14)21/h1-6,9-10H,7-8,11-12H2,(H,22,23)/b6-5+
InChIKeyZHDLHEVOYQEMSE-AATRIKPKSA-N
MW393.87 g/mol
LogP4.27
Rot. Bonds7

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide (PubChem CID 8744549) has the molecular formula C19H17ClFNO3S and a molecular weight of 393.87 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
PubChem CID8744549
Molecular FormulaC19H17ClFNO3S
Molecular Weight393.87 g/mol
Exact Mass393.06
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCSCc1ccccc1F
InChIInChI=1S/C19H17ClFNO3S/c20-15-9-13(10-17-19(15)25-12-24-17)5-6-18(23)22-7-8-26-11-14-3-1-2-4-16(14)21/h1-6,9-10H,7-8,11-12H2,(H,22,23)/b6-5+
InChIKeyZHDLHEVOYQEMSE-AATRIKPKSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8743644
3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 2914040
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43030249
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678064
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide (CID 8744549) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCSCc1ccccc1F.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is ZHDLHEVOYQEMSE-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17ClFNO3S/c20-15-9-13(10-17-19(15)25-12-24-17)5-6-18(23)22-7-8-26-11-14-3-1-2-4-16(14)21/h1-6,9-10H,7-8,11-12H2,(H,22,23)/b6-5+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 393.87 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 8744549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).