2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide

C13H22N2O3S — CID 56754341

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide
SMILESCN(CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C13H22N2O3S/c1-15(19(2,17)18)6-5-14-13(16)9-12-8-10-3-4-11(12)7-10/h3-4,10-12H,5-9H2,1-2H3,(H,14,16)/t10-,11+,12+/m1/s1
InChIKeyOIVUWJCRBYVLDF-WOPDTQHZSA-N
MW286.40 g/mol
LogP0.60
Rot. Bonds6

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide (PubChem CID 56754341) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide
PubChem CID56754341
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide
SMILESCN(CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C13H22N2O3S/c1-15(19(2,17)18)6-5-14-13(16)9-12-8-10-3-4-11(12)7-10/h3-4,10-12H,5-9H2,1-2H3,(H,14,16)/t10-,11+,12+/m1/s1
InChIKeyOIVUWJCRBYVLDF-WOPDTQHZSA-N
XLogP0.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60965883
N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027383
N-cyclopentyl-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027250
2-[2-(Bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 58332643
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
N-ethyl-2-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)acetamide
CID 59748299
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-propylacetamide
CID 118016184
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-ethylacetamide
CID 118016193
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-ethylbutyl)acetamide
CID 140067176
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylbutyl)acetamide
CID 140067178
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylpropyl)acetamide
CID 140067189
2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid
CID 145124389

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide (CID 56754341) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide is CN(CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2)S(C)(=O)=O.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide?
The InChIKey is OIVUWJCRBYVLDF-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-15(19(2,17)18)6-5-14-13(16)9-12-8-10-3-4-11(12)7-10/h3-4,10-12H,5-9H2,1-2H3,(H,14,16)/t10-,11+,12+/m1/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide has a molecular weight of 286.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[2-[methyl(methylsulfonyl)amino]ethyl]acetamide is sourced from PubChem (CID 56754341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).