[(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate

C15H20ClNO3S — CID 11917066

IUPAC[(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate
SMILESCCN(CC)S(=O)(=O)O[C@H]1C[C@H]2c3ccccc3[C@@H]1[C@@H]2Cl
InChIInChI=1S/C15H20ClNO3S/c1-3-17(4-2)21(18,19)20-13-9-12-10-7-5-6-8-11(10)14(13)15(12)16/h5-8,12-15H,3-4,9H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyNPXZNZLIYFGYSC-ZQDZILKHSA-N
MW329.85 g/mol
LogP2.85
Rot. Bonds5

About [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate

[(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate (PubChem CID 11917066) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate.

Molecular Properties

Compound Name[(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate
PubChem CID11917066
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name[(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate
SMILESCCN(CC)S(=O)(=O)O[C@H]1C[C@H]2c3ccccc3[C@@H]1[C@@H]2Cl
InChIInChI=1S/C15H20ClNO3S/c1-3-17(4-2)21(18,19)20-13-9-12-10-7-5-6-8-11(10)14(13)15(12)16/h5-8,12-15H,3-4,9H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyNPXZNZLIYFGYSC-ZQDZILKHSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate?
The IUPAC name of [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate (CID 11917066) is [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate.
What is the SMILES notation for [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate?
The canonical SMILES for [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate is CCN(CC)S(=O)(=O)O[C@H]1C[C@H]2c3ccccc3[C@@H]1[C@@H]2Cl.
What is the InChIKey of [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate?
The InChIKey is NPXZNZLIYFGYSC-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-3-17(4-2)21(18,19)20-13-9-12-10-7-5-6-8-11(10)14(13)15(12)16/h5-8,12-15H,3-4,9H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate?
[(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate has a molecular weight of 329.85 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9S,11R)-11-chloro-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] N,N-diethylsulfamate is sourced from PubChem (CID 11917066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).