4-cyano-N-(3-phenylsulfanylpropyl)benzamide

C17H16N2OS — CID 4792267

IUPAC4-cyano-N-(3-phenylsulfanylpropyl)benzamide
SMILESN#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C17H16N2OS/c18-13-14-7-9-15(10-8-14)17(20)19-11-4-12-21-16-5-2-1-3-6-16/h1-3,5-10H,4,11-12H2,(H,19,20)
InChIKeyMTQGGSQLIQNBPN-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.47
Rot. Bonds6

About 4-cyano-N-(3-phenylsulfanylpropyl)benzamide

4-cyano-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 4792267) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-cyano-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID4792267
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-cyano-N-(3-phenylsulfanylpropyl)benzamide
SMILESN#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C17H16N2OS/c18-13-14-7-9-15(10-8-14)17(20)19-11-4-12-21-16-5-2-1-3-6-16/h1-3,5-10H,4,11-12H2,(H,19,20)
InChIKeyMTQGGSQLIQNBPN-UHFFFAOYSA-N
XLogP3.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.47
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-cyano-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 4-cyano-N-(3-phenylsulfanylpropyl)benzamide (CID 4792267) is 4-cyano-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-cyano-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 4-cyano-N-(3-phenylsulfanylpropyl)benzamide is N#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1.
What is the InChIKey of 4-cyano-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is MTQGGSQLIQNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-13-14-7-9-15(10-8-14)17(20)19-11-4-12-21-16-5-2-1-3-6-16/h1-3,5-10H,4,11-12H2,(H,19,20).
What are the key properties of 4-cyano-N-(3-phenylsulfanylpropyl)benzamide?
4-cyano-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 296.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 4792267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).