N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H23NOS — CID 51261915

IUPACN-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C17H23NOS/c1-12-2-6-15(7-3-12)20-9-8-18-17(19)16-11-13-4-5-14(16)10-13/h2-3,6-7,13-14,16H,4-5,8-11H2,1H3,(H,18,19)
InChIKeyKRQNKZJSHGEPHA-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.64
Rot. Bonds5

About N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 51261915) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID51261915
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C17H23NOS/c1-12-2-6-15(7-3-12)20-9-8-18-17(19)16-11-13-4-5-14(16)10-13/h2-3,6-7,13-14,16H,4-5,8-11H2,1H3,(H,18,19)
InChIKeyKRQNKZJSHGEPHA-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.64
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-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 110015113
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909285
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2896571
(3R)-1-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 95119092
2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974542
trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
CID 51968728
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 51261915) is N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(SCCNC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KRQNKZJSHGEPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-12-2-6-15(7-3-12)20-9-8-18-17(19)16-11-13-4-5-14(16)10-13/h2-3,6-7,13-14,16H,4-5,8-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 289.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 51261915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).