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

C16H20BrNOS — CID 126190297

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cccc(Br)c1)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20BrNOS/c17-14-3-1-2-12(7-14)9-20-10-16(19)18-15-8-11-4-5-13(15)6-11/h1-3,7,11,13,15H,4-6,8-10H2,(H,18,19)/t11-,13-,15+/m0/s1
InChIKeyHWTPMOKWVCEXCE-CORIIIEPSA-N
MW354.31 g/mol
LogP3.99
Rot. Bonds5

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

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide (PubChem CID 126190297) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
PubChem CID126190297
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cccc(Br)c1)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H20BrNOS/c17-14-3-1-2-12(7-14)9-20-10-16(19)18-15-8-11-4-5-13(15)6-11/h1-3,7,11,13,15H,4-6,8-10H2,(H,18,19)/t11-,13-,15+/m0/s1
InChIKeyHWTPMOKWVCEXCE-CORIIIEPSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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-(2-bicyclo[2.2.1]heptanyl)-1-[(3-bromophenyl)methyl]piperidine-3-carboxamide
CID 43921297
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 7030009
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 125058427
2-[(3-bromophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 30560974
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 104927220
2-[(3-bromophenyl)methylsulfanyl]-N-(3-fluorophenyl)acetamide
CID 30471958
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23328186

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide (CID 126190297) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide is O=C(CSCc1cccc(Br)c1)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
The InChIKey is HWTPMOKWVCEXCE-CORIIIEPSA-N. The full InChI is InChI=1S/C16H20BrNOS/c17-14-3-1-2-12(7-14)9-20-10-16(19)18-15-8-11-4-5-13(15)6-11/h1-3,7,11,13,15H,4-6,8-10H2,(H,18,19)/t11-,13-,15+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide has a molecular weight of 354.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 126190297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).