(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

C15H20F3N2O4S2+ — CID 8818297

IUPAC(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C15H19F3N2O4S2/c16-15(17,18)12-1-3-14(4-2-12)26(23,24)20-8-6-19(7-9-20)13-5-10-25(21,22)11-13/h1-4,13H,5-11H2/p+1/t13-/m1/s1
InChIKeySKGIEPYNEGPOKJ-CYBMUJFWSA-O
MW413.46 g/mol
LogP-0.22
Rot. Bonds3

About (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 8818297) has the molecular formula C15H20F3N2O4S2+ and a molecular weight of 413.46 g/mol. Its IUPAC name is (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID8818297
Molecular FormulaC15H20F3N2O4S2+
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C15H19F3N2O4S2/c16-15(17,18)12-1-3-14(4-2-12)26(23,24)20-8-6-19(7-9-20)13-5-10-25(21,22)11-13/h1-4,13H,5-11H2/p+1/t13-/m1/s1
InChIKeySKGIEPYNEGPOKJ-CYBMUJFWSA-O
XLogP-0.22
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818245
(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818314
(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818252
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55578239
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (CID 8818297) is (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is SKGIEPYNEGPOKJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H19F3N2O4S2/c16-15(17,18)12-1-3-14(4-2-12)26(23,24)20-8-6-19(7-9-20)13-5-10-25(21,22)11-13/h1-4,13H,5-11H2/p+1/t13-/m1/s1.
What are the key properties of (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 413.46 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).