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

C18H20FNO5S — CID 134601786

IUPAC3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1F
InChIInChI=1S/C18H20FNO5S/c1-10-3-5-12(7-14(10)19)26(23,24)20-17(2)8-11-4-6-15-18(11,22)13(9-17)16(21)25-15/h3,5,7,9,11,15,20,22H,4,6,8H2,1-2H3/t11?,15-,17-,18+/m1/s1
InChIKeyMPFSYNHUOQUGOW-PWIQVLNUSA-N
MW381.43 g/mol
LogP1.57
Rot. Bonds3

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

3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide (PubChem CID 134601786) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
PubChem CID134601786
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1F
InChIInChI=1S/C18H20FNO5S/c1-10-3-5-12(7-14(10)19)26(23,24)20-17(2)8-11-4-6-15-18(11,22)13(9-17)16(21)25-15/h3,5,7,9,11,15,20,22H,4,6,8H2,1-2H3/t11?,15-,17-,18+/m1/s1
InChIKeyMPFSYNHUOQUGOW-PWIQVLNUSA-N
XLogP1.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide (CID 134601786) is 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1F.
What is the InChIKey of 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
The InChIKey is MPFSYNHUOQUGOW-PWIQVLNUSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-10-3-5-12(7-14(10)19)26(23,24)20-17(2)8-11-4-6-15-18(11,22)13(9-17)16(21)25-15/h3,5,7,9,11,15,20,22H,4,6,8H2,1-2H3/t11?,15-,17-,18+/m1/s1.
What are the key properties of 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide has a molecular weight of 381.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134601786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).