methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate

C17H26N3O5S+ — CID 8694150

IUPACmethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C17H25N3O5S/c1-13-4-5-14(2)15(10-13)26(23,24)20-8-6-19(7-9-20)12-16(21)18-11-17(22)25-3/h4-5,10H,6-9,11-12H2,1-3H3,(H,18,21)/p+1
InChIKeyDGCGRRZTPJZKLD-UHFFFAOYSA-O
MW384.48 g/mol
LogP-1.52
Rot. Bonds6

About methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate

methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate (PubChem CID 8694150) has the molecular formula C17H26N3O5S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
PubChem CID8694150
Molecular FormulaC17H26N3O5S+
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC Namemethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C17H25N3O5S/c1-13-4-5-14(2)15(10-13)26(23,24)20-8-6-19(7-9-20)12-16(21)18-11-17(22)25-3/h4-5,10H,6-9,11-12H2,1-3H3,(H,18,21)/p+1
InChIKeyDGCGRRZTPJZKLD-UHFFFAOYSA-O
XLogP-1.52
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate with MolForge

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
CID 8694284
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-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8694220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate (CID 8694150) is methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate?
The InChIKey is DGCGRRZTPJZKLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O5S/c1-13-4-5-14(2)15(10-13)26(23,24)20-8-6-19(7-9-20)12-16(21)18-11-17(22)25-3/h4-5,10H,6-9,11-12H2,1-3H3,(H,18,21)/p+1.
What are the key properties of methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate?
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate has a molecular weight of 384.48 g/mol, XLogP of -1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 8694150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).