N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide

C17H22BrNOS — CID 98286234

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1ccc(Br)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22BrNOS/c1-11(16-9-12-2-3-13(16)8-12)19-17(20)10-21-15-6-4-14(18)5-7-15/h4-7,11-13,16H,2-3,8-10H2,1H3,(H,19,20)/t11-,12-,13-,16+/m0/s1
InChIKeyMFOACQKXBLKPFX-WFGGJUAMSA-N
MW368.34 g/mol
LogP4.48
Rot. Bonds5

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide (PubChem CID 98286234) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
PubChem CID98286234
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1ccc(Br)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22BrNOS/c1-11(16-9-12-2-3-13(16)8-12)19-17(20)10-21-15-6-4-14(18)5-7-15/h4-7,11-13,16H,2-3,8-10H2,1H3,(H,19,20)/t11-,12-,13-,16+/m0/s1
InChIKeyMFOACQKXBLKPFX-WFGGJUAMSA-N
XLogP4.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 47003827
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 98705752
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953
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-(cyclopropylmethylamino)acetamide
CID 54924868
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46561010
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 42970246
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide (CID 98286234) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide is C[C@H](NC(=O)CSc1ccc(Br)cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide?
The InChIKey is MFOACQKXBLKPFX-WFGGJUAMSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-11(16-9-12-2-3-13(16)8-12)19-17(20)10-21-15-6-4-14(18)5-7-15/h4-7,11-13,16H,2-3,8-10H2,1H3,(H,19,20)/t11-,12-,13-,16+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide has a molecular weight of 368.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide is sourced from PubChem (CID 98286234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).