2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid

C14H17NO5S — CID 5300042

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C14H17NO5S/c16-13(15-8-4-1-5-9-15)10-21(19,20)12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKeyNTLXIUPEALXCSH-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.17
Rot. Bonds4

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid

2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid (PubChem CID 5300042) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
PubChem CID5300042
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C14H17NO5S/c16-13(15-8-4-1-5-9-15)10-21(19,20)12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKeyNTLXIUPEALXCSH-UHFFFAOYSA-N
XLogP1.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid (CID 5300042) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid?
The InChIKey is NTLXIUPEALXCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(15-8-4-1-5-9-15)10-21(19,20)12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18).
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid?
2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid is sourced from PubChem (CID 5300042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).