3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid

C15H23N3O4S — CID 67057043

IUPAC3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCNCC(C(=O)O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H23N3O4S/c1-12-3-5-13(6-4-12)23(21,22)18-9-7-17(8-10-18)14(11-16-2)15(19)20/h3-6,14,16H,7-11H2,1-2H3,(H,19,20)
InChIKeyPGFWHDLTWZJYJD-UHFFFAOYSA-N
MW341.43 g/mol
LogP-0.03
Rot. Bonds6

About 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid

3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 67057043) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID67057043
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCNCC(C(=O)O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H23N3O4S/c1-12-3-5-13(6-4-12)23(21,22)18-9-7-17(8-10-18)14(11-16-2)15(19)20/h3-6,14,16H,7-11H2,1-2H3,(H,19,20)
InChIKeyPGFWHDLTWZJYJD-UHFFFAOYSA-N
XLogP-0.03
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
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N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
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N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 66870713
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
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2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid (CID 67057043) is 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid is CNCC(C(=O)O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is PGFWHDLTWZJYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12-3-5-13(6-4-12)23(21,22)18-9-7-17(8-10-18)14(11-16-2)15(19)20/h3-6,14,16H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 341.43 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 67057043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).