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

C18H25NO2S — CID 46559723

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide
SMILESCC(NC(=O)c1cccc(CS(C)=O)c1)C1CC2CCC1C2
InChIInChI=1S/C18H25NO2S/c1-12(17-10-13-6-7-15(17)8-13)19-18(20)16-5-3-4-14(9-16)11-22(2)21/h3-5,9,12-13,15,17H,6-8,10-11H2,1-2H3,(H,19,20)
InChIKeyJTHRPZMSQPINBA-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.12
Rot. Bonds5

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide (PubChem CID 46559723) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide
PubChem CID46559723
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide
SMILESCC(NC(=O)c1cccc(CS(C)=O)c1)C1CC2CCC1C2
InChIInChI=1S/C18H25NO2S/c1-12(17-10-13-6-7-15(17)8-13)19-18(20)16-5-3-4-14(9-16)11-22(2)21/h3-5,9,12-13,15,17H,6-8,10-11H2,1-2H3,(H,19,20)
InChIKeyJTHRPZMSQPINBA-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyrrol-1-ylbenzamide
CID 98785559
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557000
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 98785453
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 51163154
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1H-pyrazol-5-yl)benzamide
CID 166368495
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-3-carboxamide
CID 124749087
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
4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide (CID 46559723) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide is CC(NC(=O)c1cccc(CS(C)=O)c1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
The InChIKey is JTHRPZMSQPINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-12(17-10-13-6-7-15(17)8-13)19-18(20)16-5-3-4-14(9-16)11-22(2)21/h3-5,9,12-13,15,17H,6-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide has a molecular weight of 319.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 46559723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).