4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide

C17H13N3OS — CID 68830375

IUPAC4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCSc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H13N3OS/c18-11-13-4-6-15(7-5-13)17(21)20-8-9-22-16-3-1-2-14(10-16)12-19/h1-7,10H,8-9H2,(H,20,21)
InChIKeyXNPHJHKMOVBWAD-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.95
Rot. Bonds5

About 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide

4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide (PubChem CID 68830375) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
PubChem CID68830375
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCSc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H13N3OS/c18-11-13-4-6-15(7-5-13)17(21)20-8-9-22-16-3-1-2-14(10-16)12-19/h1-7,10H,8-9H2,(H,20,21)
InChIKeyXNPHJHKMOVBWAD-UHFFFAOYSA-N
XLogP2.95
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(3-cyanophenyl)sulfanylpropanoate
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CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
3-(2-iodoethylsulfanyl)benzonitrile
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N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
4-cyano-N-[(2,6-difluorophenyl)methyl]benzamide
CID 69070072
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
CID 8757221
4-cyano-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
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3-cyano-N-(2-ethoxyethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide (CID 68830375) is 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide is N#Cc1ccc(C(=O)NCCSc2cccc(C#N)c2)cc1.
What is the InChIKey of 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide?
The InChIKey is XNPHJHKMOVBWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-11-13-4-6-15(7-5-13)17(21)20-8-9-22-16-3-1-2-14(10-16)12-19/h1-7,10H,8-9H2,(H,20,21).
What are the key properties of 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide?
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide has a molecular weight of 307.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 68830375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).