(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium

C21H37N3O3S+2 — CID 9037123

IUPAC(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](C[C@@H]3C[NH+](CC(C)C)CCO3)CC2)c1
InChIInChI=1S/C21H35N3O3S/c1-17(2)14-23-11-12-27-20(16-23)15-22-7-9-24(10-8-22)28(25,26)21-13-18(3)5-6-19(21)4/h5-6,13,17,20H,7-12,14-16H2,1-4H3/p+2/t20-/m1/s1
InChIKeyKCBKVYCTVKAJCT-HXUWFJFHSA-P
MW411.61 g/mol
LogP-0.87
Rot. Bonds6

About (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium

(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium (PubChem CID 9037123) has the molecular formula C21H37N3O3S+2 and a molecular weight of 411.61 g/mol. Its IUPAC name is (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium.

Molecular Properties

Compound Name(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
PubChem CID9037123
Molecular FormulaC21H37N3O3S+2
Molecular Weight411.61 g/mol
Exact Mass411.25
IUPAC Name(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](C[C@@H]3C[NH+](CC(C)C)CCO3)CC2)c1
InChIInChI=1S/C21H35N3O3S/c1-17(2)14-23-11-12-27-20(16-23)15-22-7-9-24(10-8-22)28(25,26)21-13-18(3)5-6-19(21)4/h5-6,13,17,20H,7-12,14-16H2,1-4H3/p+2/t20-/m1/s1
InChIKeyKCBKVYCTVKAJCT-HXUWFJFHSA-P
XLogP-0.87
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-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

(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
CID 9036842
(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
CID 9036682
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8744360
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
The IUPAC name of (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium (CID 9037123) is (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium.
What is the SMILES notation for (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
The canonical SMILES for (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](C[C@@H]3C[NH+](CC(C)C)CCO3)CC2)c1.
What is the InChIKey of (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
The InChIKey is KCBKVYCTVKAJCT-HXUWFJFHSA-P. The full InChI is InChI=1S/C21H35N3O3S/c1-17(2)14-23-11-12-27-20(16-23)15-22-7-9-24(10-8-22)28(25,26)21-13-18(3)5-6-19(21)4/h5-6,13,17,20H,7-12,14-16H2,1-4H3/p+2/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium has a molecular weight of 411.61 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium is sourced from PubChem (CID 9037123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).