3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide

C18H12F2N2O3S — CID 4786042

IUPAC3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H12F2N2O3S/c19-18(20)26-14-4-2-13(3-5-14)22-17(23)12(9-21)7-11-1-6-15-16(8-11)25-10-24-15/h1-8,18H,10H2,(H,22,23)
InChIKeySXKSNWDLMZPXEZ-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.28
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 4786042) has the molecular formula C18H12F2N2O3S and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID4786042
Molecular FormulaC18H12F2N2O3S
Molecular Weight374.37 g/mol
Exact Mass374.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H12F2N2O3S/c19-18(20)26-14-4-2-13(3-5-14)22-17(23)12(9-21)7-11-1-6-15-16(8-11)25-10-24-15/h1-8,18H,10H2,(H,22,23)
InChIKeySXKSNWDLMZPXEZ-UHFFFAOYSA-N
XLogP4.28
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (CID 4786042) is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is N#CC(=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is SXKSNWDLMZPXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3S/c19-18(20)26-14-4-2-13(3-5-14)22-17(23)12(9-21)7-11-1-6-15-16(8-11)25-10-24-15/h1-8,18H,10H2,(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 374.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4786042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).