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

C18H18F3NO5S — CID 134601775

IUPACN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H18F3NO5S/c1-16(8-11-4-7-14-17(11,24)13(9-16)15(23)27-14)22-28(25,26)12-5-2-10(3-6-12)18(19,20)21/h2-3,5-6,9,11,14,22,24H,4,7-8H2,1H3/t11?,14-,16-,17+/m1/s1
InChIKeyGLKFHLZFVNCHFZ-RTFQNCNBSA-N
MW417.41 g/mol
LogP2.14
Rot. Bonds3

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

N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 134601775) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID134601775
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H18F3NO5S/c1-16(8-11-4-7-14-17(11,24)13(9-16)15(23)27-14)22-28(25,26)12-5-2-10(3-6-12)18(19,20)21/h2-3,5-6,9,11,14,22,24H,4,7-8H2,1H3/t11?,14-,16-,17+/m1/s1
InChIKeyGLKFHLZFVNCHFZ-RTFQNCNBSA-N
XLogP2.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 134601775) is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide is C[C@]1(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GLKFHLZFVNCHFZ-RTFQNCNBSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-16(8-11-4-7-14-17(11,24)13(9-16)15(23)27-14)22-28(25,26)12-5-2-10(3-6-12)18(19,20)21/h2-3,5-6,9,11,14,22,24H,4,7-8H2,1H3/t11?,14-,16-,17+/m1/s1.
What are the key properties of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 417.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134601775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).