(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide

C21H26N2O6S3 — CID 38996665

IUPAC(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C1
InChIInChI=1S/C21H26N2O6S3/c24-30(25)14-9-21(17-30)31(26,27)19-7-4-8-20(15-19)32(28,29)23-12-10-22(11-13-23)16-18-5-2-1-3-6-18/h1-8,15,21H,9-14,16-17H2/t21-/m1/s1
InChIKeyBPZIKZPPAOWLPS-OAQYLSRUSA-N
MW498.65 g/mol
LogP1.15
Rot. Bonds6

About (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide

(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide (PubChem CID 38996665) has the molecular formula C21H26N2O6S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
PubChem CID38996665
Molecular FormulaC21H26N2O6S3
Molecular Weight498.65 g/mol
Exact Mass498.10
IUPAC Name(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C1
InChIInChI=1S/C21H26N2O6S3/c24-30(25)14-9-21(17-30)31(26,27)19-7-4-8-20(15-19)32(28,29)23-12-10-22(11-13-23)16-18-5-2-1-3-6-18/h1-8,15,21H,9-14,16-17H2/t21-/m1/s1
InChIKeyBPZIKZPPAOWLPS-OAQYLSRUSA-N
XLogP1.15
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 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

Related Compounds

3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 20995140
ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 38996692
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
CID 42655533
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 75440316
1-benzyl-4-[3-(phenoxymethyl)phenyl]sulfonylpiperazine
CID 71691327
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide (CID 38996665) is (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide is O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C1.
What is the InChIKey of (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
The InChIKey is BPZIKZPPAOWLPS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O6S3/c24-30(25)14-9-21(17-30)31(26,27)19-7-4-8-20(15-19)32(28,29)23-12-10-22(11-13-23)16-18-5-2-1-3-6-18/h1-8,15,21H,9-14,16-17H2/t21-/m1/s1.
What are the key properties of (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide?
(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide has a molecular weight of 498.65 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 38996665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).