2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide

C25H24N2O2S — CID 2195049

IUPAC2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide
SMILESCc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1
InChIInChI=1S/C25H24N2O2S/c1-17-14-18(2)24(19(3)15-17)29-13-12-27-25(28)21-9-5-7-11-23(21)30-22-10-6-4-8-20(22)16-26/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)
InChIKeyMTQFLMJCTDRCSP-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.44
Rot. Bonds7

About 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide (PubChem CID 2195049) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide
PubChem CID2195049
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide
SMILESCc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1
InChIInChI=1S/C25H24N2O2S/c1-17-14-18(2)24(19(3)15-17)29-13-12-27-25(28)21-9-5-7-11-23(21)30-22-10-6-4-8-20(22)16-26/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)
InChIKeyMTQFLMJCTDRCSP-UHFFFAOYSA-N
XLogP5.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.44
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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2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
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CID 112762500
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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide (CID 2195049) is 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide is Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide?
The InChIKey is MTQFLMJCTDRCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-14-18(2)24(19(3)15-17)29-13-12-27-25(28)21-9-5-7-11-23(21)30-22-10-6-4-8-20(22)16-26/h4-11,14-15H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide has a molecular weight of 416.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide is sourced from PubChem (CID 2195049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).