(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

C18H21FN2O4S3 — CID 20897711

IUPAC(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H21FN2O4S3/c19-14-4-1-2-5-15(14)20-7-9-21(10-8-20)16-12-27(22,23)13-17(16)28(24,25)18-6-3-11-26-18/h1-6,11,16-17H,7-10,12-13H2/t16-,17-/m0/s1
InChIKeyAPABPPVIIJFABU-IRXDYDNUSA-N
MW444.58 g/mol
LogP1.65
Rot. Bonds4

About (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 20897711) has the molecular formula C18H21FN2O4S3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID20897711
Molecular FormulaC18H21FN2O4S3
Molecular Weight444.58 g/mol
Exact Mass444.06
IUPAC Name(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H21FN2O4S3/c19-14-4-1-2-5-15(14)20-7-9-21(10-8-20)16-12-27(22,23)13-17(16)28(24,25)18-6-3-11-26-18/h1-6,11,16-17H,7-10,12-13H2/t16-,17-/m0/s1
InChIKeyAPABPPVIIJFABU-IRXDYDNUSA-N
XLogP1.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 20897711) is (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is APABPPVIIJFABU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21FN2O4S3/c19-14-4-1-2-5-15(14)20-7-9-21(10-8-20)16-12-27(22,23)13-17(16)28(24,25)18-6-3-11-26-18/h1-6,11,16-17H,7-10,12-13H2/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 444.58 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).