3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid

C17H20N2O4S — CID 2986639

IUPAC3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C17H20N2O4S/c20-17(21)7-8-18-9-11-19(12-10-18)24(22,23)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,20,21)
InChIKeyBMGWCDZGSSTQMW-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.62
Rot. Bonds5

About 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid

3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 2986639) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID2986639
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C17H20N2O4S/c20-17(21)7-8-18-9-11-19(12-10-18)24(22,23)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,20,21)
InChIKeyBMGWCDZGSSTQMW-UHFFFAOYSA-N
XLogP1.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid (CID 2986639) is 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is BMGWCDZGSSTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-17(21)7-8-18-9-11-19(12-10-18)24(22,23)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,20,21).
What are the key properties of 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid?
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 2986639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).