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

C20H23FN2O4S2 — CID 20897766

IUPAC(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H23FN2O4S2/c21-16-6-8-17(9-7-16)22-10-12-23(13-11-22)19-14-28(24,25)15-20(19)29(26,27)18-4-2-1-3-5-18/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
InChIKeySDSNYLXTHJSGKV-PMACEKPBSA-N
MW438.55 g/mol
LogP1.59
Rot. Bonds4

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

(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 20897766) has the molecular formula C20H23FN2O4S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID20897766
Molecular FormulaC20H23FN2O4S2
Molecular Weight438.55 g/mol
Exact Mass438.11
IUPAC Name(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H23FN2O4S2/c21-16-6-8-17(9-7-16)22-10-12-23(13-11-22)19-14-28(24,25)15-20(19)29(26,27)18-4-2-1-3-5-18/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
InChIKeySDSNYLXTHJSGKV-PMACEKPBSA-N
XLogP1.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide (CID 20897766) is (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is SDSNYLXTHJSGKV-PMACEKPBSA-N. The full InChI is InChI=1S/C20H23FN2O4S2/c21-16-6-8-17(9-7-16)22-10-12-23(13-11-22)19-14-28(24,25)15-20(19)29(26,27)18-4-2-1-3-5-18/h1-9,19-20H,10-15H2/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 438.55 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 20897766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).