(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium

C20H35N3O3S+2 — CID 9036842

IUPAC(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[NH+](CC(C)C)CCO3)CC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-17(2)14-22-12-13-26-19(16-22)15-21-8-10-23(11-9-21)27(24,25)20-6-4-18(3)5-7-20/h4-7,17,19H,8-16H2,1-3H3/p+2/t19-/m0/s1
InChIKeyGVLOXMJYRURTNR-IBGZPJMESA-P
MW397.59 g/mol
LogP-1.18
Rot. Bonds6

About (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium

(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium (PubChem CID 9036842) has the molecular formula C20H35N3O3S+2 and a molecular weight of 397.59 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
PubChem CID9036842
Molecular FormulaC20H35N3O3S+2
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[NH+](CC(C)C)CCO3)CC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-17(2)14-22-12-13-26-19(16-22)15-21-8-10-23(11-9-21)27(24,25)20-6-4-18(3)5-7-20/h4-7,17,19H,8-16H2,1-3H3/p+2/t19-/m0/s1
InChIKeyGVLOXMJYRURTNR-IBGZPJMESA-P
XLogP-1.18
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium with MolForge

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Related Compounds

(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
CID 9037123
(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
CID 9036682
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
CID 8744750
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949531
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
The IUPAC name of (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium (CID 9036842) is (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium.
What is the SMILES notation for (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
The canonical SMILES for (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3C[NH+](CC(C)C)CCO3)CC2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
The InChIKey is GVLOXMJYRURTNR-IBGZPJMESA-P. The full InChI is InChI=1S/C20H33N3O3S/c1-17(2)14-22-12-13-26-19(16-22)15-21-8-10-23(11-9-21)27(24,25)20-6-4-18(3)5-7-20/h4-7,17,19H,8-16H2,1-3H3/p+2/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium?
(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium has a molecular weight of 397.59 g/mol, XLogP of -1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium is sourced from PubChem (CID 9036842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).