3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide

C19H29N3O4S2 — CID 75440316

IUPAC3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C19H29N3O4S2/c23-27(24)13-7-19(16-27)28(25,26)22-11-9-21(10-12-22)18-6-8-20(15-18)14-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2
InChIKeyYGCAFYIFNHUXSA-UHFFFAOYSA-N
MW427.59 g/mol
LogP0.40
Rot. Bonds5

About 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide

3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide (PubChem CID 75440316) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
PubChem CID75440316
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC Name3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C19H29N3O4S2/c23-27(24)13-7-19(16-27)28(25,26)22-11-9-21(10-12-22)18-6-8-20(15-18)14-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2
InChIKeyYGCAFYIFNHUXSA-UHFFFAOYSA-N
XLogP0.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 20995140
1-(1-benzylpyrrolidin-3-yl)-4-naphthalen-1-ylsulfonylpiperazine
CID 173116229
1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 11712336
1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 43615007
(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
CID 38996665
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 92735204
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpyrrolidin-3-yl)-N,4-dimethylpiperidin-4-amine
CID 115303946
(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
CID 55813839
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine
CID 6480598

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide (CID 75440316) is 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)C3)CC2)C1.
What is the InChIKey of 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
The InChIKey is YGCAFYIFNHUXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c23-27(24)13-7-19(16-27)28(25,26)22-11-9-21(10-12-22)18-6-8-20(15-18)14-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2.
What are the key properties of 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide has a molecular weight of 427.59 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 75440316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).