4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide

C21H20N2OS — CID 19079220

IUPAC4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20N2OS/c24-21(23-13-4-16-25-20-11-14-22-15-12-20)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h1-3,5-12,14-15H,4,13,16H2,(H,23,24)
InChIKeyVFWNXDOJKIHKQA-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.66
Rot. Bonds7

About 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide

4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide (PubChem CID 19079220) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide
PubChem CID19079220
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20N2OS/c24-21(23-13-4-16-25-20-11-14-22-15-12-20)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h1-3,5-12,14-15H,4,13,16H2,(H,23,24)
InChIKeyVFWNXDOJKIHKQA-UHFFFAOYSA-N
XLogP4.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
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 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide?
The IUPAC name of 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide (CID 19079220) is 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide?
The canonical SMILES for 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide is O=C(NCCCSc1ccncc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide?
The InChIKey is VFWNXDOJKIHKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c24-21(23-13-4-16-25-20-11-14-22-15-12-20)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h1-3,5-12,14-15H,4,13,16H2,(H,23,24).
What are the key properties of 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide?
4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide has a molecular weight of 348.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide is sourced from PubChem (CID 19079220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).