1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine

C16H19N3O4S2 — CID 55627851

IUPAC1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C16H19N3O4S2/c20-24(21,14-15-5-2-1-3-6-15)18-9-11-19(12-10-18)25(22,23)16-7-4-8-17-13-16/h1-8,13H,9-12,14H2
InChIKeyNEUPBJVRKJOOAA-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.92
Rot. Bonds5

About 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine

1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine (PubChem CID 55627851) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
PubChem CID55627851
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C16H19N3O4S2/c20-24(21,14-15-5-2-1-3-6-15)18-9-11-19(12-10-18)25(22,23)16-7-4-8-17-13-16/h1-8,13H,9-12,14H2
InChIKeyNEUPBJVRKJOOAA-UHFFFAOYSA-N
XLogP0.92
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
3-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]sulfonylpyridine
CID 45226112
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
3-[4-(bromomethyl)piperidin-1-yl]sulfonylpyridine
CID 80668698
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine?
The IUPAC name of 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine (CID 55627851) is 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine?
The canonical SMILES for 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine is O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine?
The InChIKey is NEUPBJVRKJOOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c20-24(21,14-15-5-2-1-3-6-15)18-9-11-19(12-10-18)25(22,23)16-7-4-8-17-13-16/h1-8,13H,9-12,14H2.
What are the key properties of 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine?
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine has a molecular weight of 381.48 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine is sourced from PubChem (CID 55627851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).