(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide

C14H19ClFN2O4S2+ — CID 8818245

IUPAC(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1
InChIInChI=1S/C14H18ClFN2O4S2/c15-13-9-12(1-2-14(13)16)24(21,22)18-6-4-17(5-7-18)11-3-8-23(19,20)10-11/h1-2,9,11H,3-8,10H2/p+1/t11-/m1/s1
InChIKeySSSZXPHIILEXLN-LLVKDONJSA-O
MW397.90 g/mol
LogP-0.44
Rot. Bonds3

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

(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 8818245) has the molecular formula C14H19ClFN2O4S2+ and a molecular weight of 397.90 g/mol. Its IUPAC name is (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID8818245
Molecular FormulaC14H19ClFN2O4S2+
Molecular Weight397.90 g/mol
Exact Mass397.05
IUPAC Name(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1
InChIInChI=1S/C14H18ClFN2O4S2/c15-13-9-12(1-2-14(13)16)24(21,22)18-6-4-17(5-7-18)11-3-8-23(19,20)10-11/h1-2,9,11H,3-8,10H2/p+1/t11-/m1/s1
InChIKeySSSZXPHIILEXLN-LLVKDONJSA-O
XLogP-0.44
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818297
(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-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
3-chloro-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 51284603
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745
1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872347
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide (CID 8818245) is (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1.
What is the InChIKey of (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is SSSZXPHIILEXLN-LLVKDONJSA-O. The full InChI is InChI=1S/C14H18ClFN2O4S2/c15-13-9-12(1-2-14(13)16)24(21,22)18-6-4-17(5-7-18)11-3-8-23(19,20)10-11/h1-2,9,11H,3-8,10H2/p+1/t11-/m1/s1.
What are the key properties of (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 397.90 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).