(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide

C16H11ClF2N2O3S — CID 98601374

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1SC(F)F
InChIInChI=1S/C16H11ClF2N2O3S/c17-11-7-5-10(9-13(11)21(23)24)6-8-15(22)20-12-3-1-2-4-14(12)25-16(18)19/h1-9,16H,(H,20,22)/b8-6+
InChIKeyXCIZYJNWFQRXJY-SOFGYWHQSA-N
MW384.79 g/mol
LogP5.21
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 98601374) has the molecular formula C16H11ClF2N2O3S and a molecular weight of 384.79 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID98601374
Molecular FormulaC16H11ClF2N2O3S
Molecular Weight384.79 g/mol
Exact Mass384.01
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1SC(F)F
InChIInChI=1S/C16H11ClF2N2O3S/c17-11-7-5-10(9-13(11)21(23)24)6-8-15(22)20-12-3-1-2-4-14(12)25-16(18)19/h1-9,16H,(H,20,22)/b8-6+
InChIKeyXCIZYJNWFQRXJY-SOFGYWHQSA-N
XLogP5.21
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.79
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576785
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3917482
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-(9H-fluoren-2-yl)prop-2-enamide
CID 2269262
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide (CID 98601374) is (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1SC(F)F.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is XCIZYJNWFQRXJY-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H11ClF2N2O3S/c17-11-7-5-10(9-13(11)21(23)24)6-8-15(22)20-12-3-1-2-4-14(12)25-16(18)19/h1-9,16H,(H,20,22)/b8-6+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 384.79 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 98601374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).