N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide

C24H27NO2S — CID 84557000

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
SMILESCC(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C1CC2CCC1C2
InChIInChI=1S/C24H27NO2S/c1-16(22-13-17-10-11-19(22)12-17)25-24(27)20-8-5-9-21(14-20)28-15-23(26)18-6-3-2-4-7-18/h2-9,14,16-17,19,22H,10-13,15H2,1H3,(H,25,27)
InChIKeyMGEWKPCPWDVVDK-UHFFFAOYSA-N
MW393.55 g/mol
LogP5.22
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide (PubChem CID 84557000) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
PubChem CID84557000
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
SMILESCC(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C1CC2CCC1C2
InChIInChI=1S/C24H27NO2S/c1-16(22-13-17-10-11-19(22)12-17)25-24(27)20-8-5-9-21(14-20)28-15-23(26)18-6-3-2-4-7-18/h2-9,14,16-17,19,22H,10-13,15H2,1H3,(H,25,27)
InChIKeyMGEWKPCPWDVVDK-UHFFFAOYSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyrrol-1-ylbenzamide
CID 98785559
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide
CID 46559723
4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 18271808
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 98785453

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide (CID 84557000) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide is CC(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide?
The InChIKey is MGEWKPCPWDVVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-16(22-13-17-10-11-19(22)12-17)25-24(27)20-8-5-9-21(14-20)28-15-23(26)18-6-3-2-4-7-18/h2-9,14,16-17,19,22H,10-13,15H2,1H3,(H,25,27).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide has a molecular weight of 393.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide is sourced from PubChem (CID 84557000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).