4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid

C18H25NO5S — CID 22052650

IUPAC4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C18H25NO5S/c20-17(21)18(8-12-24-13-9-18)25(22,23)19-10-6-16(7-11-19)14-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,20,21)
InChIKeyUZHWFCSKXXZVDZ-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.90
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid

4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid (PubChem CID 22052650) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid
PubChem CID22052650
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C18H25NO5S/c20-17(21)18(8-12-24-13-9-18)25(22,23)19-10-6-16(7-11-19)14-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,20,21)
InChIKeyUZHWFCSKXXZVDZ-UHFFFAOYSA-N
XLogP1.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid (CID 22052650) is 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)CCOCC1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid?
The InChIKey is UZHWFCSKXXZVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c20-17(21)18(8-12-24-13-9-18)25(22,23)19-10-6-16(7-11-19)14-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,20,21).
What are the key properties of 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid?
4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 22052650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).