(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide

C24H31FN2O4S2 — CID 39774724

IUPAC(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H31FN2O4S2/c1-24(2,3)18-4-10-21(11-5-18)33(30,31)23-17-32(28,29)16-22(23)27-14-12-26(13-15-27)20-8-6-19(25)7-9-20/h4-11,22-23H,12-17H2,1-3H3/t22-,23-/m0/s1
InChIKeyPVYBLPZLXLBFKM-GOTSBHOMSA-N
MW494.65 g/mol
LogP2.88
Rot. Bonds4

About (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide

(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 39774724) has the molecular formula C24H31FN2O4S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID39774724
Molecular FormulaC24H31FN2O4S2
Molecular Weight494.65 g/mol
Exact Mass494.17
IUPAC Name(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H31FN2O4S2/c1-24(2,3)18-4-10-21(11-5-18)33(30,31)23-17-32(28,29)16-22(23)27-14-12-26(13-15-27)20-8-6-19(25)7-9-20/h4-11,22-23H,12-17H2,1-3H3/t22-,23-/m0/s1
InChIKeyPVYBLPZLXLBFKM-GOTSBHOMSA-N
XLogP2.88
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766
3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 45370258
(3R,4S)-3-(4-fluoro-2-methylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775097
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 39774449
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589889

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide (CID 39774724) is (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide is CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is PVYBLPZLXLBFKM-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31FN2O4S2/c1-24(2,3)18-4-10-21(11-5-18)33(30,31)23-17-32(28,29)16-22(23)27-14-12-26(13-15-27)20-8-6-19(25)7-9-20/h4-11,22-23H,12-17H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 494.65 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 39774724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).