N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide

C18H24BrNOS — CID 98705752

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
SMILESC[C@H](NC(=O)CSCc1cccc(Br)c1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H24BrNOS/c1-12(17-9-13-5-6-15(17)7-13)20-18(21)11-22-10-14-3-2-4-16(19)8-14/h2-4,8,12-13,15,17H,5-7,9-11H2,1H3,(H,20,21)/t12-,13-,15-,17-/m0/s1
InChIKeyMNFMKNHOQGCCDG-HPZZRFSDSA-N
MW382.37 g/mol
LogP4.62
Rot. Bonds6

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide (PubChem CID 98705752) has the molecular formula C18H24BrNOS and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
PubChem CID98705752
Molecular FormulaC18H24BrNOS
Molecular Weight382.37 g/mol
Exact Mass381.08
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
SMILESC[C@H](NC(=O)CSCc1cccc(Br)c1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H24BrNOS/c1-12(17-9-13-5-6-15(17)7-13)20-18(21)11-22-10-14-3-2-4-16(19)8-14/h2-4,8,12-13,15,17H,5-7,9-11H2,1H3,(H,20,21)/t12-,13-,15-,17-/m0/s1
InChIKeyMNFMKNHOQGCCDG-HPZZRFSDSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 47003827
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 126190297
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46561010
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-bromophenyl)acetamide
CID 43082122
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide (CID 98705752) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide is C[C@H](NC(=O)CSCc1cccc(Br)c1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
The InChIKey is MNFMKNHOQGCCDG-HPZZRFSDSA-N. The full InChI is InChI=1S/C18H24BrNOS/c1-12(17-9-13-5-6-15(17)7-13)20-18(21)11-22-10-14-3-2-4-16(19)8-14/h2-4,8,12-13,15,17H,5-7,9-11H2,1H3,(H,20,21)/t12-,13-,15-,17-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide has a molecular weight of 382.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 98705752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).