(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide

C21H26N2O4S2 — CID 20897764

IUPAC(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H26N2O4S2/c24-28(25)16-20(21(17-28)29(26,27)19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m0/s1
InChIKeySFXYMDRFADNHID-SFTDATJTSA-N
MW434.58 g/mol
LogP1.44
Rot. Bonds5

About (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 20897764) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID20897764
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H26N2O4S2/c24-28(25)16-20(21(17-28)29(26,27)19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m0/s1
InChIKeySFXYMDRFADNHID-SFTDATJTSA-N
XLogP1.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide with MolForge

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Related Compounds

1-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 20897767
(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
CID 51834795
(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 20897840
1-benzyl-4-cyclopropylpiperazine
CID 69195043
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 20995140
(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
CID 38996665
2-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylic acid
CID 117038247
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 97016337
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide (CID 20897764) is (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is SFXYMDRFADNHID-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c24-28(25)16-20(21(17-28)29(26,27)19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m0/s1.
What are the key properties of (3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 434.58 g/mol, XLogP of 1.44, 5 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-benzylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 20897764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).