benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate

C18H23NO4S — CID 87306746

IUPACbenzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=C[C@@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO4S/c1-2-13-8-14-10-18(12-19,16(14)9-13)11-17(20)23-24(21,22)15-6-4-3-5-7-15/h3-7,9,14,16H,2,8,10-12,19H2,1H3/t14-,16+,18+/m0/s1
InChIKeyINIHXZTVBZFOLY-YXJHDRRASA-N
MW349.45 g/mol
LogP2.63
Rot. Bonds6

About benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate

benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 87306746) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Namebenzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID87306746
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Namebenzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=C[C@@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO4S/c1-2-13-8-14-10-18(12-19,16(14)9-13)11-17(20)23-24(21,22)15-6-4-3-5-7-15/h3-7,9,14,16H,2,8,10-12,19H2,1H3/t14-,16+,18+/m0/s1
InChIKeyINIHXZTVBZFOLY-YXJHDRRASA-N
XLogP2.63
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 87306746) is benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC1=C[C@@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is INIHXZTVBZFOLY-YXJHDRRASA-N. The full InChI is InChI=1S/C18H23NO4S/c1-2-13-8-14-10-18(12-19,16(14)9-13)11-17(20)23-24(21,22)15-6-4-3-5-7-15/h3-7,9,14,16H,2,8,10-12,19H2,1H3/t14-,16+,18+/m0/s1.
What are the key properties of benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 349.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 87306746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).