[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate

C19H26FNO4S — CID 11090272

IUPAC[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@H]1CC(C)=C(C)C[C@@]1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26FNO4S/c1-5-21(6-2)18(22)25-17-12-14(3)15(4)13-19(17,20)26(23,24)16-10-8-7-9-11-16/h7-11,17H,5-6,12-13H2,1-4H3/t17-,19+/m0/s1
InChIKeyUHIGYYCVBQINDA-PKOBYXMFSA-N
MW383.49 g/mol
LogP4.10
Rot. Bonds5

About [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate

[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate (PubChem CID 11090272) has the molecular formula C19H26FNO4S and a molecular weight of 383.49 g/mol. Its IUPAC name is [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate
PubChem CID11090272
Molecular FormulaC19H26FNO4S
Molecular Weight383.49 g/mol
Exact Mass383.16
IUPAC Name[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@H]1CC(C)=C(C)C[C@@]1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26FNO4S/c1-5-21(6-2)18(22)25-17-12-14(3)15(4)13-19(17,20)26(23,24)16-10-8-7-9-11-16/h7-11,17H,5-6,12-13H2,1-4H3/t17-,19+/m0/s1
InChIKeyUHIGYYCVBQINDA-PKOBYXMFSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate?
The IUPAC name of [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate (CID 11090272) is [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate?
The canonical SMILES for [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@H]1CC(C)=C(C)C[C@@]1(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate?
The InChIKey is UHIGYYCVBQINDA-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H26FNO4S/c1-5-21(6-2)18(22)25-17-12-14(3)15(4)13-19(17,20)26(23,24)16-10-8-7-9-11-16/h7-11,17H,5-6,12-13H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate?
[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate has a molecular weight of 383.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate is sourced from PubChem (CID 11090272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).