N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide

C18H16N2O2S2 — CID 91082426

IUPACN-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1SSc1ccccc1NC(=O)C=C
InChIInChI=1S/C18H16N2O2S2/c1-3-17(21)19-13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)20-18(22)4-2/h3-12H,1-2H2,(H,19,21)(H,20,22)
InChIKeyHNKCHKBJZVJUMJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.74
Rot. Bonds7

About N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide

N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide (PubChem CID 91082426) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide
PubChem CID91082426
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC NameN-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1SSc1ccccc1NC(=O)C=C
InChIInChI=1S/C18H16N2O2S2/c1-3-17(21)19-13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)20-18(22)4-2/h3-12H,1-2H2,(H,19,21)(H,20,22)
InChIKeyHNKCHKBJZVJUMJ-UHFFFAOYSA-N
XLogP4.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
N-(2-ethynylphenyl)prop-2-enamide
CID 130014031
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
CID 68547642
N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 43700254
N-(3-methyl-2-propan-2-ylphenyl)prop-2-enamide
CID 177272489
N-[2-(difluoromethylsulfanyl)phenyl]but-2-enamide
CID 78906718
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
CID 2330075

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide (CID 91082426) is N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1SSc1ccccc1NC(=O)C=C.
What is the InChIKey of N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide?
The InChIKey is HNKCHKBJZVJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-3-17(21)19-13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)20-18(22)4-2/h3-12H,1-2H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide?
N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91082426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).