2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide

C17H22ClNOS — CID 9258804

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNOS/c18-15-3-5-16(6-4-15)21-8-7-19-17(20)11-14-10-12-1-2-13(14)9-12/h3-6,12-14H,1-2,7-11H2,(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyJOHFZOYVWPADRV-IHRRRGAJSA-N
MW323.89 g/mol
LogP4.37
Rot. Bonds6

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (PubChem CID 9258804) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
PubChem CID9258804
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNOS/c18-15-3-5-16(6-4-15)21-8-7-19-17(20)11-14-10-12-1-2-13(14)9-12/h3-6,12-14H,1-2,7-11H2,(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyJOHFZOYVWPADRV-IHRRRGAJSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98613749
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909285
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
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 11946482
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
CID 21174278
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 11915736
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 11934978
N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261915
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119499875

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (CID 9258804) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The InChIKey is JOHFZOYVWPADRV-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H22ClNOS/c18-15-3-5-16(6-4-15)21-8-7-19-17(20)11-14-10-12-1-2-13(14)9-12/h3-6,12-14H,1-2,7-11H2,(H,19,20)/t12-,13-,14-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide has a molecular weight of 323.89 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 9258804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).