(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

C17H11F2N3O3S — CID 2439628

IUPAC(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H11F2N3O3S/c18-17(19)26-15-7-3-13(4-8-15)21-16(23)12(10-20)9-11-1-5-14(6-2-11)22(24)25/h1-9,17H,(H,21,23)/b12-9-
InChIKeyBFVCQJNWWIGDJF-XFXZXTDPSA-N
MW375.36 g/mol
LogP4.46
Rot. Bonds6

About (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2439628) has the molecular formula C17H11F2N3O3S and a molecular weight of 375.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2439628
Molecular FormulaC17H11F2N3O3S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H11F2N3O3S/c18-17(19)26-15-7-3-13(4-8-15)21-16(23)12(10-20)9-11-1-5-14(6-2-11)22(24)25/h1-9,17H,(H,21,23)/b12-9-
InChIKeyBFVCQJNWWIGDJF-XFXZXTDPSA-N
XLogP4.46
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 54.46
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(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
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide
CID 17372427

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 2439628) is (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BFVCQJNWWIGDJF-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H11F2N3O3S/c18-17(19)26-15-7-3-13(4-8-15)21-16(23)12(10-20)9-11-1-5-14(6-2-11)22(24)25/h1-9,17H,(H,21,23)/b12-9-.
What are the key properties of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 375.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2439628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).