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

C23H25N3O2S — CID 78770136

IUPAC2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
SMILESCC1CCCCC1NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N3O2S/c1-16-7-2-4-11-20(16)26-23(28)19-10-3-5-12-21(19)29-15-22(27)25-18-9-6-8-17(13-18)14-24/h3,5-6,8-10,12-13,16,20H,2,4,7,11,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyFBPQEUVDSOPEAY-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.60
Rot. Bonds6

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

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide (PubChem CID 78770136) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
PubChem CID78770136
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
SMILESCC1CCCCC1NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N3O2S/c1-16-7-2-4-11-20(16)26-23(28)19-10-3-5-12-21(19)29-15-22(27)25-18-9-6-8-17(13-18)14-24/h3,5-6,8-10,12-13,16,20H,2,4,7,11,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyFBPQEUVDSOPEAY-UHFFFAOYSA-N
XLogP4.60
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790084
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 26002576
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42972675
3-cyano-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404837
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 112768763
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
N-(3-cyanophenyl)-2-(cyclopentylmethylsulfanyl)acetamide
CID 63119187

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide (CID 78770136) is 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide is CC1CCCCC1NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide?
The InChIKey is FBPQEUVDSOPEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-7-2-4-11-20(16)26-23(28)19-10-3-5-12-21(19)29-15-22(27)25-18-9-6-8-17(13-18)14-24/h3,5-6,8-10,12-13,16,20H,2,4,7,11,15H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide?
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide has a molecular weight of 407.54 g/mol, XLogP of 4.60, 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-(2-methylcyclohexyl)benzamide is sourced from PubChem (CID 78770136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).