1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine

C21H26N4O6S2 — CID 2999912

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
SMILESO=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1
InChIInChI=1S/C21H26N4O6S2/c26-32(27,17-3-5-19-20(15-17)31-14-13-30-19)25-11-9-23(10-12-25)21-6-4-18(16-22-21)33(28,29)24-7-1-2-8-24/h3-6,15-16H,1-2,7-14H2
InChIKeyUBTWVNUSFSQTKB-UHFFFAOYSA-N
MW494.60 g/mol
LogP1.15
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine (PubChem CID 2999912) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
PubChem CID2999912
Molecular FormulaC21H26N4O6S2
Molecular Weight494.60 g/mol
Exact Mass494.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
SMILESO=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1
InChIInChI=1S/C21H26N4O6S2/c26-32(27,17-3-5-19-20(15-17)31-14-13-30-19)25-11-9-23(10-12-25)21-6-4-18(16-22-21)33(28,29)24-7-1-2-8-24/h3-6,15-16H,1-2,7-14H2
InChIKeyUBTWVNUSFSQTKB-UHFFFAOYSA-N
XLogP1.15
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 4885397
N-pyridin-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2315879
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine
CID 25243746
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine
CID 25243747
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-2-ylbenzenesulfonamide
CID 118527019
1-((2,5-Dimethoxyphenyl)sulfonyl)-4-(2-pyridyl)piperazine
CID 1091562
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 1091567
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-ethyl-N-phenyl-3-pyridinesulfonamide
CID 2998477
2-[4-(3,4-Dimethoxy-benzenesulfonyl)-piperazin-1-yl]-pyrimidine
CID 3159096
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 4835234
N-[2-(2-imidazo[1,2-a]pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 5310523
N-[2-(2-methoxyphenoxy)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 9114041

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine (CID 2999912) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine is O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
The InChIKey is UBTWVNUSFSQTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c26-32(27,17-3-5-19-20(15-17)31-14-13-30-19)25-11-9-23(10-12-25)21-6-4-18(16-22-21)33(28,29)24-7-1-2-8-24/h3-6,15-16H,1-2,7-14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine has a molecular weight of 494.60 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine is sourced from PubChem (CID 2999912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).