(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one

C21H24ClF3N2O4S — CID 98399944

IUPAC(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@H]1CC(C(=O)N1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C21H24ClF3N2O4S/c22-18-5-4-16(12-17(18)21(23,24)25)32(30,31)27-8-6-26(7-9-27)20(29)15-10-13-2-1-3-14(11-15)19(13)28/h4-5,12-15H,1-3,6-11H2/t13-,14-/m0/s1
InChIKeyKQXWPKZYMXXIHL-KBPBESRZSA-N
MW492.95 g/mol
LogP3.59
Rot. Bonds3

About (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one

(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one (PubChem CID 98399944) has the molecular formula C21H24ClF3N2O4S and a molecular weight of 492.95 g/mol. Its IUPAC name is (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
PubChem CID98399944
Molecular FormulaC21H24ClF3N2O4S
Molecular Weight492.95 g/mol
Exact Mass492.11
IUPAC Name(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@H]1CC(C(=O)N1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C21H24ClF3N2O4S/c22-18-5-4-16(12-17(18)21(23,24)25)32(30,31)27-8-6-26(7-9-27)20(29)15-10-13-2-1-3-14(11-15)19(13)28/h4-5,12-15H,1-3,6-11H2/t13-,14-/m0/s1
InChIKeyKQXWPKZYMXXIHL-KBPBESRZSA-N
XLogP3.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one with MolForge

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

Launch Full Analysis

Related Compounds

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 24517550
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2532194
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 26870754
(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 98398756
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112767876
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 36928658
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 46631714
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine
CID 56512842
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 4786854
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one (CID 98399944) is (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one is O=C1[C@H]2CCC[C@H]1CC(C(=O)N1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
The InChIKey is KQXWPKZYMXXIHL-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24ClF3N2O4S/c22-18-5-4-16(12-17(18)21(23,24)25)32(30,31)27-8-6-26(7-9-27)20(29)15-10-13-2-1-3-14(11-15)19(13)28/h4-5,12-15H,1-3,6-11H2/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one?
(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one has a molecular weight of 492.95 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 98399944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).