(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide

C18H21FN4O4S2 — CID 20897908

IUPAC(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(c3ncccn3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN4O4S2/c19-14-2-4-15(5-3-14)29(26,27)17-13-28(24,25)12-16(17)22-8-10-23(11-9-22)18-20-6-1-7-21-18/h1-7,16-17H,8-13H2/t16-,17-/m0/s1
InChIKeyDNKYZCRXHLCASP-IRXDYDNUSA-N
MW440.52 g/mol
LogP0.38
Rot. Bonds4

About (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 20897908) has the molecular formula C18H21FN4O4S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID20897908
Molecular FormulaC18H21FN4O4S2
Molecular Weight440.52 g/mol
Exact Mass440.10
IUPAC Name(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(c3ncccn3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN4O4S2/c19-14-2-4-15(5-3-14)29(26,27)17-13-28(24,25)12-16(17)22-8-10-23(11-9-22)18-20-6-1-7-21-18/h1-7,16-17H,8-13H2/t16-,17-/m0/s1
InChIKeyDNKYZCRXHLCASP-IRXDYDNUSA-N
XLogP0.38
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide (CID 20897908) is (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCN(c3ncccn3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is DNKYZCRXHLCASP-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21FN4O4S2/c19-14-2-4-15(5-3-14)29(26,27)17-13-28(24,25)12-16(17)22-8-10-23(11-9-22)18-20-6-1-7-21-18/h1-7,16-17H,8-13H2/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 440.52 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 20897908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).