1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium

C11H18N3O2S+ — CID 4522638

IUPAC1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
SMILESCS(=O)(=O)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C11H17N3O2S/c1-17(15,16)14-7-5-13(6-8-14)10-11-3-2-4-12-9-11/h2-4,9H,5-8,10H2,1H3/p+1
InChIKeyBLTMPDHZIKQDNY-UHFFFAOYSA-O
MW256.35 g/mol
LogP-1.26
Rot. Bonds3

About 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium

1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium (PubChem CID 4522638) has the molecular formula C11H18N3O2S+ and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
PubChem CID4522638
Molecular FormulaC11H18N3O2S+
Molecular Weight256.35 g/mol
Exact Mass256.11
IUPAC Name1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
SMILESCS(=O)(=O)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C11H17N3O2S/c1-17(15,16)14-7-5-13(6-8-14)10-11-3-2-4-12-9-11/h2-4,9H,5-8,10H2,1H3/p+1
InChIKeyBLTMPDHZIKQDNY-UHFFFAOYSA-O
XLogP-1.26
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754619
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 95780727
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7316418
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897491
(5R)-9-methylsulfonyl-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97485089
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium (CID 4522638) is 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium is CS(=O)(=O)N1CC[NH+](Cc2cccnc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium?
The InChIKey is BLTMPDHZIKQDNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O2S/c1-17(15,16)14-7-5-13(6-8-14)10-11-3-2-4-12-9-11/h2-4,9H,5-8,10H2,1H3/p+1.
What are the key properties of 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium?
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium has a molecular weight of 256.35 g/mol, XLogP of -1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 4522638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).