4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine

C21H30N4O3S+2 — CID 9172535

IUPAC4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine
SMILESCc1ccccc1C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)CC1
InChIInChI=1S/C21H28N4O3S/c1-18-4-2-3-5-19(18)17-23-8-10-24(11-9-23)21-7-6-20(16-22-21)29(26,27)25-12-14-28-15-13-25/h2-7,16H,8-15,17H2,1H3/p+2
InChIKeyMVSBYRAWAHJTKH-UHFFFAOYSA-P
MW418.56 g/mol
LogP-0.26
Rot. Bonds5

About 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine

4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine (PubChem CID 9172535) has the molecular formula C21H30N4O3S+2 and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine
PubChem CID9172535
Molecular FormulaC21H30N4O3S+2
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine
SMILESCc1ccccc1C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)CC1
InChIInChI=1S/C21H28N4O3S/c1-18-4-2-3-5-19(18)17-23-8-10-24(11-9-23)21-7-6-20(16-22-21)29(26,27)25-12-14-28-15-13-25/h2-7,16H,8-15,17H2,1H3/p+2
InChIKeyMVSBYRAWAHJTKH-UHFFFAOYSA-P
XLogP-0.26
TPSA68.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine 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

4-(6-piperidin-1-ylpyridin-1-ium-3-yl)sulfonylmorpholine
CID 9196183
4-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine
CID 9281205
1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium
CID 9310868
1-methyl-4-(6-pyrrolidin-1-ylpyridin-1-ium-3-yl)sulfonylpiperazin-1-ium
CID 2450884
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8690269
N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9251559
N-ethyl-6-(4-ethylpiperazin-4-ium-1-yl)-N-phenylpyridin-1-ium-3-sulfonamide
CID 9211443
N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 8565448
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine?
The IUPAC name of 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine (CID 9172535) is 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine?
The canonical SMILES for 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine is Cc1ccccc1C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)CC1.
What is the InChIKey of 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine?
The InChIKey is MVSBYRAWAHJTKH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4O3S/c1-18-4-2-3-5-19(18)17-23-8-10-24(11-9-23)21-7-6-20(16-22-21)29(26,27)25-12-14-28-15-13-25/h2-7,16H,8-15,17H2,1H3/p+2.
What are the key properties of 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine?
4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine has a molecular weight of 418.56 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine is sourced from PubChem (CID 9172535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).