N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide

C16H19ClFNOS — CID 125058427

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1F)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H19ClFNOS/c17-13-4-3-12(14(18)7-13)8-21-9-16(20)19-15-6-10-1-2-11(15)5-10/h3-4,7,10-11,15H,1-2,5-6,8-9H2,(H,19,20)/t10-,11-,15-/m0/s1
InChIKeyTVDNGVGJHVCCBW-PGUXBMHVSA-N
MW327.85 g/mol
LogP4.02
Rot. Bonds5

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 125058427) has the molecular formula C16H19ClFNOS and a molecular weight of 327.85 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
PubChem CID125058427
Molecular FormulaC16H19ClFNOS
Molecular Weight327.85 g/mol
Exact Mass327.09
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1F)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H19ClFNOS/c17-13-4-3-12(14(18)7-13)8-21-9-16(20)19-15-6-10-1-2-11(15)5-10/h3-4,7,10-11,15H,1-2,5-6,8-9H2,(H,19,20)/t10-,11-,15-/m0/s1
InChIKeyTVDNGVGJHVCCBW-PGUXBMHVSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide with MolForge

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Related Compounds

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-2-fluorophenyl)acetamide
CID 100581281
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 7030009
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23328186
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7030042
N-(2-bicyclo[2.2.1]heptanyl)-3-(2,4-dichlorophenyl)propanamide
CID 133225055
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dichlorophenyl)propanamide
CID 100605785
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 126190297
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dichlorophenoxy)acetamide
CID 1338660
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 133200042
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chlorophenyl)acetamide
CID 100631226
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide (CID 125058427) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc(Cl)cc1F)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is TVDNGVGJHVCCBW-PGUXBMHVSA-N. The full InChI is InChI=1S/C16H19ClFNOS/c17-13-4-3-12(14(18)7-13)8-21-9-16(20)19-15-6-10-1-2-11(15)5-10/h3-4,7,10-11,15H,1-2,5-6,8-9H2,(H,19,20)/t10-,11-,15-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 327.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 125058427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).