(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide

C14H17NO2S — CID 90661783

IUPAC(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H17NO2S/c16-18(17,14-9-12-6-7-13(14)8-12)15-10-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2/t12-,13-,14+/m0/s1
InChIKeyNOCWGSIZBZCLJQ-MELADBBJSA-N
MW263.36 g/mol
LogP2.07
Rot. Bonds4

About (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide

(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide (PubChem CID 90661783) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide
PubChem CID90661783
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H17NO2S/c16-18(17,14-9-12-6-7-13(14)8-12)15-10-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2/t12-,13-,14+/m0/s1
InChIKeyNOCWGSIZBZCLJQ-MELADBBJSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide?
The IUPAC name of (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide (CID 90661783) is (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide.
What is the SMILES notation for (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide?
The canonical SMILES for (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide is O=S(=O)(NCc1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide?
The InChIKey is NOCWGSIZBZCLJQ-MELADBBJSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-18(17,14-9-12-6-7-13(14)8-12)15-10-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2/t12-,13-,14+/m0/s1.
What are the key properties of (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide?
(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide has a molecular weight of 263.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide is sourced from PubChem (CID 90661783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).