2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide

C22H16FN3O2S — CID 112760767

IUPAC2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C22H16FN3O2S/c23-16-8-10-17(11-9-16)26-22(28)19-6-1-2-7-20(19)29-14-21(27)25-18-5-3-4-15(12-18)13-24/h1-12H,14H2,(H,25,27)(H,26,28)
InChIKeyJZTZPVLMBAMOBC-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide (PubChem CID 112760767) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
PubChem CID112760767
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
SMILESN#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C22H16FN3O2S/c23-16-8-10-17(11-9-16)26-22(28)19-6-1-2-7-20(19)29-14-21(27)25-18-5-3-4-15(12-18)13-24/h1-12H,14H2,(H,25,27)(H,26,28)
InChIKeyJZTZPVLMBAMOBC-UHFFFAOYSA-N
XLogP4.68
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 112768763
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 26002576
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790084
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide (CID 112760767) is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide is N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide?
The InChIKey is JZTZPVLMBAMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-16-8-10-17(11-9-16)26-22(28)19-6-1-2-7-20(19)29-14-21(27)25-18-5-3-4-15(12-18)13-24/h1-12H,14H2,(H,25,27)(H,26,28).
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide?
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide has a molecular weight of 405.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 112760767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).