tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium

C21H38N4O3S+2 — CID 8694284

IUPACtert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NCCC[NH2+]C(C)(C)C)CC2)c1
InChIInChI=1S/C21H36N4O3S/c1-17-7-8-18(2)19(15-17)29(27,28)25-13-11-24(12-14-25)16-20(26)22-9-6-10-23-21(3,4)5/h7-8,15,23H,6,9-14,16H2,1-5H3,(H,22,26)/p+2
InChIKeyADZPIHYKFXZSOR-UHFFFAOYSA-P
MW426.63 g/mol
LogP-0.94
Rot. Bonds8

About tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium

tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium (PubChem CID 8694284) has the molecular formula C21H38N4O3S+2 and a molecular weight of 426.63 g/mol. Its IUPAC name is tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
PubChem CID8694284
Molecular FormulaC21H38N4O3S+2
Molecular Weight426.63 g/mol
Exact Mass426.27
IUPAC Nametert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NCCC[NH2+]C(C)(C)C)CC2)c1
InChIInChI=1S/C21H36N4O3S/c1-17-7-8-18(2)19(15-17)29(27,28)25-13-11-24(12-14-25)16-20(26)22-9-6-10-23-21(3,4)5/h7-8,15,23H,6,9-14,16H2,1-5H3,(H,22,26)/p+2
InChIKeyADZPIHYKFXZSOR-UHFFFAOYSA-P
XLogP-0.94
TPSA87.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8744416
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium (CID 8694284) is tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NCCC[NH2+]C(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium?
The InChIKey is ADZPIHYKFXZSOR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H36N4O3S/c1-17-7-8-18(2)19(15-17)29(27,28)25-13-11-24(12-14-25)16-20(26)22-9-6-10-23-21(3,4)5/h7-8,15,23H,6,9-14,16H2,1-5H3,(H,22,26)/p+2.
What are the key properties of tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium?
tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium has a molecular weight of 426.63 g/mol, XLogP of -0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium is sourced from PubChem (CID 8694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).