2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid

C24H31NO4S — CID 18533104

IUPAC2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CS(=O)(=O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31NO4S/c26-24(27)22(13-7-12-20-8-3-1-4-9-20)19-30(28,29)23-14-16-25(17-15-23)18-21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,26,27)
InChIKeyKUQWMVDFSMVDAQ-UHFFFAOYSA-N
MW429.58 g/mol
LogP3.79
Rot. Bonds10

About 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid

2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid (PubChem CID 18533104) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid
PubChem CID18533104
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CS(=O)(=O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31NO4S/c26-24(27)22(13-7-12-20-8-3-1-4-9-20)19-30(28,29)23-14-16-25(17-15-23)18-21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,26,27)
InChIKeyKUQWMVDFSMVDAQ-UHFFFAOYSA-N
XLogP3.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid (CID 18533104) is 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid is O=C(O)C(CCCc1ccccc1)CS(=O)(=O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid?
The InChIKey is KUQWMVDFSMVDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c26-24(27)22(13-7-12-20-8-3-1-4-9-20)19-30(28,29)23-14-16-25(17-15-23)18-21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,26,27).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid?
2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid has a molecular weight of 429.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)sulfonylmethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 18533104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).