2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide

C17H18FNO5S — CID 134601804

IUPAC2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccccc2F)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C17H18FNO5S/c1-16(19-25(22,23)13-5-3-2-4-12(13)18)8-10-6-7-14-17(10,21)11(9-16)15(20)24-14/h2-5,9-10,14,19,21H,6-8H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKeyIYKAEWJGDKPBKT-BTFNGULESA-N
MW367.40 g/mol
LogP1.26
Rot. Bonds3

About 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide

2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide (PubChem CID 134601804) has the molecular formula C17H18FNO5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
PubChem CID134601804
Molecular FormulaC17H18FNO5S
Molecular Weight367.40 g/mol
Exact Mass367.09
IUPAC Name2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccccc2F)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C17H18FNO5S/c1-16(19-25(22,23)13-5-3-2-4-12(13)18)8-10-6-7-14-17(10,21)11(9-16)15(20)24-14/h2-5,9-10,14,19,21H,6-8H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKeyIYKAEWJGDKPBKT-BTFNGULESA-N
XLogP1.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide (CID 134601804) is 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide is C[C@]1(NS(=O)(=O)c2ccccc2F)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The InChIKey is IYKAEWJGDKPBKT-BTFNGULESA-N. The full InChI is InChI=1S/C17H18FNO5S/c1-16(19-25(22,23)13-5-3-2-4-12(13)18)8-10-6-7-14-17(10,21)11(9-16)15(20)24-14/h2-5,9-10,14,19,21H,6-8H2,1H3/t10?,14-,16-,17+/m1/s1.
What are the key properties of 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide is sourced from PubChem (CID 134601804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).