3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid

C19H21NO4S — CID 2412223

IUPAC3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H21NO4S/c21-19(22)17-7-4-8-18(14-17)25(23,24)20-11-9-16(10-12-20)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,22)
InChIKeyVCMZMJVAZJSIKQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.03
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid

3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 2412223) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID2412223
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H21NO4S/c21-19(22)17-7-4-8-18(14-17)25(23,24)20-11-9-16(10-12-20)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,22)
InChIKeyVCMZMJVAZJSIKQ-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(Pyrrolidine-1-sulfonyl)benzoic acid
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1-(Benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
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3-(Pyrrolidine-1-sulfonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid (CID 2412223) is 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is VCMZMJVAZJSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(22)17-7-4-8-18(14-17)25(23,24)20-11-9-16(10-12-20)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,22).
What are the key properties of 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid?
3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 2412223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).