(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

C14H18ClFN2O4S2 — CID 8818286

IUPAC(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3F)CC2)C1
InChIInChI=1S/C14H18ClFN2O4S2/c15-11-1-2-14(13(16)9-11)24(21,22)18-6-4-17(5-7-18)12-3-8-23(19,20)10-12/h1-2,9,12H,3-8,10H2/t12-/m0/s1
InChIKeyDMXMDSSAYHAWHF-LBPRGKRZSA-N
MW396.89 g/mol
LogP0.97
Rot. Bonds3

About (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 8818286) has the molecular formula C14H18ClFN2O4S2 and a molecular weight of 396.89 g/mol. Its IUPAC name is (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
PubChem CID8818286
Molecular FormulaC14H18ClFN2O4S2
Molecular Weight396.89 g/mol
Exact Mass396.04
IUPAC Name(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3F)CC2)C1
InChIInChI=1S/C14H18ClFN2O4S2/c15-11-1-2-14(13(16)9-11)24(21,22)18-6-4-17(5-7-18)12-3-8-23(19,20)10-12/h1-2,9,12H,3-8,10H2/t12-/m0/s1
InChIKeyDMXMDSSAYHAWHF-LBPRGKRZSA-N
XLogP0.97
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275
1-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 116528277
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
(3S)-3-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818294
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63844683
(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818175
(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 96546104
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 31316655
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3-fluorophenyl]methanol
CID 79935876
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (CID 8818286) is (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3F)CC2)C1.
What is the InChIKey of (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is DMXMDSSAYHAWHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClFN2O4S2/c15-11-1-2-14(13(16)9-11)24(21,22)18-6-4-17(5-7-18)12-3-8-23(19,20)10-12/h1-2,9,12H,3-8,10H2/t12-/m0/s1.
What are the key properties of (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 396.89 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).