3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid

C15H19NO4S — CID 72860220

IUPAC3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C15H19NO4S/c17-15(18)12-4-1-3-11(9-12)13-5-2-8-16(10-13)21(19,20)14-6-7-14/h1,3-4,9,13-14H,2,5-8,10H2,(H,17,18)
InChIKeyOWIAZJSQGBGOEY-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.06
Rot. Bonds4

About 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid

3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid (PubChem CID 72860220) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid
PubChem CID72860220
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C15H19NO4S/c17-15(18)12-4-1-3-11(9-12)13-5-2-8-16(10-13)21(19,20)14-6-7-14/h1,3-4,9,13-14H,2,5-8,10H2,(H,17,18)
InChIKeyOWIAZJSQGBGOEY-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid?
The IUPAC name of 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid (CID 72860220) is 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid?
The canonical SMILES for 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid is O=C(O)c1cccc(C2CCCN(S(=O)(=O)C3CC3)C2)c1.
What is the InChIKey of 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid?
The InChIKey is OWIAZJSQGBGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(18)12-4-1-3-11(9-12)13-5-2-8-16(10-13)21(19,20)14-6-7-14/h1,3-4,9,13-14H,2,5-8,10H2,(H,17,18).
What are the key properties of 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid?
3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylsulfonylpiperidin-3-yl)benzoic acid is sourced from PubChem (CID 72860220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).