2-chloro-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

C18H17ClF3NO5S — CID 134601784

IUPAC2-chloro-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
SMILESC[C@]1(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H17ClF3NO5S/c1-16(7-10-3-5-14-17(10,25)11(8-16)15(24)28-14)23-29(26,27)13-4-2-9(6-12(13)19)18(20,21)22/h2,4,6,8,10,14,23,25H,3,5,7H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKeyXZDYGOYQDIAJRB-BTFNGULESA-N
MW451.85 g/mol
LogP2.79
Rot. Bonds3

About 2-chloro-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

2-chloro-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 134601784) has the molecular formula C18H17ClF3NO5S and a molecular weight of 451.85 g/mol. Its IUPAC name is 2-chloro-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 Name2-chloro-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 CID134601784
Molecular FormulaC18H17ClF3NO5S
Molecular Weight451.85 g/mol
Exact Mass451.05
IUPAC Name2-chloro-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
SMILESC[C@]1(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H17ClF3NO5S/c1-16(7-10-3-5-14-17(10,25)11(8-16)15(24)28-14)23-29(26,27)13-4-2-9(6-12(13)19)18(20,21)22/h2,4,6,8,10,14,23,25H,3,5,7H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKeyXZDYGOYQDIAJRB-BTFNGULESA-N
XLogP2.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-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 2-chloro-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 2-chloro-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 134601784) is 2-chloro-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 2-chloro-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 2-chloro-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)cc2Cl)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of 2-chloro-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 XZDYGOYQDIAJRB-BTFNGULESA-N. The full InChI is InChI=1S/C18H17ClF3NO5S/c1-16(7-10-3-5-14-17(10,25)11(8-16)15(24)28-14)23-29(26,27)13-4-2-9(6-12(13)19)18(20,21)22/h2,4,6,8,10,14,23,25H,3,5,7H2,1H3/t10?,14-,16-,17+/m1/s1.
What are the key properties of 2-chloro-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?
2-chloro-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 451.85 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 134601784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).