2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide

C17H24N2OS — CID 79128560

IUPAC2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1cccc(N)c1)C1CC2CCC1C2
InChIInChI=1S/C17H24N2OS/c1-11(16-8-12-5-6-13(16)7-12)19-17(20)10-21-15-4-2-3-14(18)9-15/h2-4,9,11-13,16H,5-8,10,18H2,1H3,(H,19,20)
InChIKeyJRZQQIMUYPAZRZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.30
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide

2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide (PubChem CID 79128560) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
PubChem CID79128560
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1cccc(N)c1)C1CC2CCC1C2
InChIInChI=1S/C17H24N2OS/c1-11(16-8-12-5-6-13(16)7-12)19-17(20)10-21-15-4-2-3-14(18)9-15/h2-4,9,11-13,16H,5-8,10,18H2,1H3,(H,19,20)
InChIKeyJRZQQIMUYPAZRZ-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557000
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-[(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]-3,3-diphenylpropanamide
CID 4526880
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
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 98606862
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54924868
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide (CID 79128560) is 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide is CC(NC(=O)CSc1cccc(N)c1)C1CC2CCC1C2.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
The InChIKey is JRZQQIMUYPAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-11(16-8-12-5-6-13(16)7-12)19-17(20)10-21-15-4-2-3-14(18)9-15/h2-4,9,11-13,16H,5-8,10,18H2,1H3,(H,19,20).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide has a molecular weight of 304.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide is sourced from PubChem (CID 79128560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).