(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide

C23H28N2O6S2 — CID 20897840

IUPAC(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H28N2O6S2/c1-17-2-5-19(6-3-17)33(28,29)23-15-32(26,27)14-20(23)25-10-8-24(9-11-25)13-18-4-7-21-22(12-18)31-16-30-21/h2-7,12,20,23H,8-11,13-16H2,1H3/t20-,23-/m0/s1
InChIKeyLBEPNYNTPHTOIS-REWPJTCUSA-N
MW492.62 g/mol
LogP1.48
Rot. Bonds5

About (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide

(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 20897840) has the molecular formula C23H28N2O6S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID20897840
Molecular FormulaC23H28N2O6S2
Molecular Weight492.62 g/mol
Exact Mass492.14
IUPAC Name(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H28N2O6S2/c1-17-2-5-19(6-3-17)33(28,29)23-15-32(26,27)14-20(23)25-10-8-24(9-11-25)13-18-4-7-21-22(12-18)31-16-30-21/h2-7,12,20,23H,8-11,13-16H2,1H3/t20-,23-/m0/s1
InChIKeyLBEPNYNTPHTOIS-REWPJTCUSA-N
XLogP1.48
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 92735204
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53000554
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide
CID 92669889
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898047
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 124654834
(5R)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 30639413
(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 30639419
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide (CID 20897840) is (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is LBEPNYNTPHTOIS-REWPJTCUSA-N. The full InChI is InChI=1S/C23H28N2O6S2/c1-17-2-5-19(6-3-17)33(28,29)23-15-32(26,27)14-20(23)25-10-8-24(9-11-25)13-18-4-7-21-22(12-18)31-16-30-21/h2-7,12,20,23H,8-11,13-16H2,1H3/t20-,23-/m0/s1.
What are the key properties of (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 492.62 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).