(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide

C15H11ClF2N2OS — CID 155177086

IUPAC(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide
SMILESNSNC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C15H11ClF2N2OS/c16-10-3-1-9(2-4-10)7-13(15(21)20-22-19)12-6-5-11(17)8-14(12)18/h1-8H,19H2,(H,20,21)/b13-7+
InChIKeyDEYKURPXISTMFT-NTUHNPAUSA-N
MW340.78 g/mol
LogP3.80
Rot. Bonds4

About (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide

(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide (PubChem CID 155177086) has the molecular formula C15H11ClF2N2OS and a molecular weight of 340.78 g/mol. Its IUPAC name is (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide
PubChem CID155177086
Molecular FormulaC15H11ClF2N2OS
Molecular Weight340.78 g/mol
Exact Mass340.02
IUPAC Name(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide
SMILESNSNC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C15H11ClF2N2OS/c16-10-3-1-9(2-4-10)7-13(15(21)20-22-19)12-6-5-11(17)8-14(12)18/h1-8H,19H2,(H,20,21)/b13-7+
InChIKeyDEYKURPXISTMFT-NTUHNPAUSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)-N-[(E)-3-phenylprop-2-enyl]prop-2-enamide;uranium
CID 155704139
(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-en-1-ol
CID 155704173
(E)-3-[3-chloro-5-[(E)-3-(2-methylprop-2-enoylamino)-3-oxo-2-phenylprop-1-enyl]phenyl]-N-[(E)-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enoyl]-2-methylprop-2-enamide
CID 135254864
N'-(4-chlorobenzoyl)-2,4-difluorobenzohydrazide
CID 8961402
(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599764
3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 66922576
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
CID 135254684
4-chloro-1-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-2-fluorobenzene
CID 58006826
(2,4-dichlorophenyl)-(2,4-difluorophenyl)methanone
CID 43159987
(Z)-3-(4-chlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83954536
N-(5-chloro-2-fluorophenyl)-2,4-difluorobenzamide
CID 7899666

Frequently Asked Questions

What is the IUPAC name of (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide (CID 155177086) is (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide is NSNC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1F.
What is the InChIKey of (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide?
The InChIKey is DEYKURPXISTMFT-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H11ClF2N2OS/c16-10-3-1-9(2-4-10)7-13(15(21)20-22-19)12-6-5-11(17)8-14(12)18/h1-8H,19H2,(H,20,21)/b13-7+.
What are the key properties of (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide?
(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide has a molecular weight of 340.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 155177086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).