1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

C18H19NO4S — CID 2555963

IUPAC1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19NO4S/c20-17(21)18(15-7-3-1-4-8-15)11-13-19(14-12-18)24(22,23)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21)
InChIKeyBPUOHSNLBQSJJC-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.49
Rot. Bonds4

About 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 2555963) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID2555963
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19NO4S/c20-17(21)18(15-7-3-1-4-8-15)11-13-19(14-12-18)24(22,23)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21)
InChIKeyBPUOHSNLBQSJJC-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid (CID 2555963) is 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is BPUOHSNLBQSJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(21)18(15-7-3-1-4-8-15)11-13-19(14-12-18)24(22,23)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21).
What are the key properties of 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2555963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).