(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide

C24H29FN2O4S2 — CID 20898010

IUPAC(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C/C=C/c3ccccc3)CC2)ccc1F
InChIInChI=1S/C24H29FN2O4S2/c1-19-16-21(9-10-22(19)25)33(30,31)24-18-32(28,29)17-23(24)27-14-12-26(13-15-27)11-5-8-20-6-3-2-4-7-20/h2-10,16,23-24H,11-15,17-18H2,1H3/b8-5+/t23-,24-/m0/s1
InChIKeyPTLBDXVPKPHMQA-TUBKCZCZSA-N
MW492.64 g/mol
LogP2.40
Rot. Bonds6

About (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 20898010) has the molecular formula C24H29FN2O4S2 and a molecular weight of 492.64 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID20898010
Molecular FormulaC24H29FN2O4S2
Molecular Weight492.64 g/mol
Exact Mass492.16
IUPAC Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C/C=C/c3ccccc3)CC2)ccc1F
InChIInChI=1S/C24H29FN2O4S2/c1-19-16-21(9-10-22(19)25)33(30,31)24-18-32(28,29)17-23(24)27-14-12-26(13-15-27)11-5-8-20-6-3-2-4-7-20/h2-10,16,23-24H,11-15,17-18H2,1H3/b8-5+/t23-,24-/m0/s1
InChIKeyPTLBDXVPKPHMQA-TUBKCZCZSA-N
XLogP2.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 20898010) is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C/C=C/c3ccccc3)CC2)ccc1F.
What is the InChIKey of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is PTLBDXVPKPHMQA-TUBKCZCZSA-N. The full InChI is InChI=1S/C24H29FN2O4S2/c1-19-16-21(9-10-22(19)25)33(30,31)24-18-32(28,29)17-23(24)27-14-12-26(13-15-27)11-5-8-20-6-3-2-4-7-20/h2-10,16,23-24H,11-15,17-18H2,1H3/b8-5+/t23-,24-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide?
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 492.64 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 20898010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).