3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide

C18H19ClN2O2S — CID 24982095

IUPAC3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)NCCCSc1ccccc1
InChIInChI=1S/C18H19ClN2O2S/c19-15-7-4-6-14(12-15)18(23)21-13-17(22)20-10-5-11-24-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,20,22)(H,21,23)
InChIKeyNITMGPQMLKWFBH-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.37
Rot. Bonds8

About 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide

3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide (PubChem CID 24982095) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
PubChem CID24982095
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)NCCCSc1ccccc1
InChIInChI=1S/C18H19ClN2O2S/c19-15-7-4-6-14(12-15)18(23)21-13-17(22)20-10-5-11-24-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,20,22)(H,21,23)
InChIKeyNITMGPQMLKWFBH-UHFFFAOYSA-N
XLogP3.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide (CID 24982095) is 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide is O=C(CNC(=O)c1cccc(Cl)c1)NCCCSc1ccccc1.
What is the InChIKey of 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide?
The InChIKey is NITMGPQMLKWFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-15-7-4-6-14(12-15)18(23)21-13-17(22)20-10-5-11-24-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,20,22)(H,21,23).
What are the key properties of 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide?
3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide has a molecular weight of 362.88 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide is sourced from PubChem (CID 24982095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).