N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide

C23H19N3O2S — CID 9336970

IUPACN-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H19N3O2S/c24-14-18-9-6-10-19(13-18)26-22(27)16-29-21-12-5-4-11-20(21)23(28)25-15-17-7-2-1-3-8-17/h1-13H,15-16H2,(H,25,28)(H,26,27)
InChIKeyDGEYYKZCFURTCA-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.22
Rot. Bonds7

About N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide

N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 9336970) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID9336970
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H19N3O2S/c24-14-18-9-6-10-19(13-18)26-22(27)16-29-21-12-5-4-11-20(21)23(28)25-15-17-7-2-1-3-8-17/h1-13H,15-16H2,(H,25,28)(H,26,27)
InChIKeyDGEYYKZCFURTCA-UHFFFAOYSA-N
XLogP4.22
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 112768763
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790084
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
N-benzyl-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25498632
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 26002576
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide (CID 9336970) is N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide is N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is DGEYYKZCFURTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c24-14-18-9-6-10-19(13-18)26-22(27)16-29-21-12-5-4-11-20(21)23(28)25-15-17-7-2-1-3-8-17/h1-13H,15-16H2,(H,25,28)(H,26,27).
What are the key properties of N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 9336970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).