N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide

C17H15ClN2O2S — CID 73345820

IUPACN-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(SCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-2-16(21)19-13-6-8-15(9-7-13)23-11-17(22)20-14-5-3-4-12(18)10-14/h2-10H,1,11H2,(H,19,21)(H,20,22)
InChIKeyYBZTVJNHVHJYOU-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.20
Rot. Bonds6

About N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide

N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide (PubChem CID 73345820) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide
PubChem CID73345820
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC NameN-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(SCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-2-16(21)19-13-6-8-15(9-7-13)23-11-17(22)20-14-5-3-4-12(18)10-14/h2-10H,1,11H2,(H,19,21)(H,20,22)
InChIKeyYBZTVJNHVHJYOU-UHFFFAOYSA-N
XLogP4.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide (CID 73345820) is N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(SCC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide?
The InChIKey is YBZTVJNHVHJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-2-16(21)19-13-6-8-15(9-7-13)23-11-17(22)20-14-5-3-4-12(18)10-14/h2-10H,1,11H2,(H,19,21)(H,20,22).
What are the key properties of N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide has a molecular weight of 346.84 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 73345820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).