4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid

C17H25N3O5S — CID 119352613

IUPAC4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCCC(=O)O)CC2)cc1
InChIInChI=1S/C17H25N3O5S/c1-14-4-6-15(7-5-14)26(24,25)20-11-9-19(10-12-20)13-16(21)18-8-2-3-17(22)23/h4-7H,2-3,8-13H2,1H3,(H,18,21)(H,22,23)
InChIKeyQGLNHPDWWSUOPT-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.28
Rot. Bonds8

About 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid

4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid (PubChem CID 119352613) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
PubChem CID119352613
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCCC(=O)O)CC2)cc1
InChIInChI=1S/C17H25N3O5S/c1-14-4-6-15(7-5-14)26(24,25)20-11-9-19(10-12-20)13-16(21)18-8-2-3-17(22)23/h4-7H,2-3,8-13H2,1H3,(H,18,21)(H,22,23)
InChIKeyQGLNHPDWWSUOPT-UHFFFAOYSA-N
XLogP0.28
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-hexylacetamide
CID 8693160
2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
N-(2-amino-2-ethylbutyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 119641093
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119534976
N-(1-cyclopropylethyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55411673

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid (CID 119352613) is 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCCC(=O)O)CC2)cc1.
What is the InChIKey of 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid?
The InChIKey is QGLNHPDWWSUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-14-4-6-15(7-5-14)26(24,25)20-11-9-19(10-12-20)13-16(21)18-8-2-3-17(22)23/h4-7H,2-3,8-13H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid?
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 383.47 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119352613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).