3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid

C24H25NO4S — CID 139619054

IUPAC3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C24H25NO4S/c26-24(27)13-10-18-8-11-19(12-9-18)20-14-16-25(17-15-20)30(28,29)23-7-3-5-21-4-1-2-6-22(21)23/h1-9,11-12,20H,10,13-17H2,(H,26,27)
InChIKeyRGECREUZUHJFOQ-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.43
Rot. Bonds6

About 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid

3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid (PubChem CID 139619054) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid
PubChem CID139619054
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C24H25NO4S/c26-24(27)13-10-18-8-11-19(12-9-18)20-14-16-25(17-15-20)30(28,29)23-7-3-5-21-4-1-2-6-22(21)23/h1-9,11-12,20H,10,13-17H2,(H,26,27)
InChIKeyRGECREUZUHJFOQ-UHFFFAOYSA-N
XLogP4.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid (CID 139619054) is 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid?
The InChIKey is RGECREUZUHJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c26-24(27)13-10-18-8-11-19(12-9-18)20-14-16-25(17-15-20)30(28,29)23-7-3-5-21-4-1-2-6-22(21)23/h1-9,11-12,20H,10,13-17H2,(H,26,27).
What are the key properties of 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid?
3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid has a molecular weight of 423.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 139619054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).