methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate

C18H28N3O6S+ — CID 8687510

IUPACmethyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H27N3O6S/c1-26-15-5-7-16(8-6-15)28(24,25)21-12-10-20(11-13-21)14-17(22)19-9-3-4-18(23)27-2/h5-8H,3-4,9-14H2,1-2H3,(H,19,22)/p+1
InChIKeyJGAYSRREAHSGLL-UHFFFAOYSA-O
MW414.50 g/mol
LogP-1.35
Rot. Bonds9

About methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate (PubChem CID 8687510) has the molecular formula C18H28N3O6S+ and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
PubChem CID8687510
Molecular FormulaC18H28N3O6S+
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Namemethyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H27N3O6S/c1-26-15-5-7-16(8-6-15)28(24,25)21-12-10-20(11-13-21)14-17(22)19-9-3-4-18(23)27-2/h5-8H,3-4,9-14H2,1-2H3,(H,19,22)/p+1
InChIKeyJGAYSRREAHSGLL-UHFFFAOYSA-O
XLogP-1.35
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9334670
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 5056586
N-[3-(4-methoxyphenyl)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55921189
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8746800
2-[[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8687988
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate (CID 8687510) is methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate?
The InChIKey is JGAYSRREAHSGLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O6S/c1-26-15-5-7-16(8-6-15)28(24,25)21-12-10-20(11-13-21)14-17(22)19-9-3-4-18(23)27-2/h5-8H,3-4,9-14H2,1-2H3,(H,19,22)/p+1.
What are the key properties of methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate has a molecular weight of 414.50 g/mol, XLogP of -1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 8687510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).