5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid

C13H17ClN2O5S — CID 167974624

IUPAC5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCOC1CCN(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C13H17ClN2O5S/c1-21-10-4-6-16(7-5-10)22(19,20)15-12-3-2-9(14)8-11(12)13(17)18/h2-3,8,10,15H,4-7H2,1H3,(H,17,18)
InChIKeyLIXQBJUUJFAEIH-UHFFFAOYSA-N
MW348.81 g/mol
LogP1.81
Rot. Bonds5

About 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid

5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid (PubChem CID 167974624) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid
PubChem CID167974624
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCOC1CCN(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C13H17ClN2O5S/c1-21-10-4-6-16(7-5-10)22(19,20)15-12-3-2-9(14)8-11(12)13(17)18/h2-3,8,10,15H,4-7H2,1H3,(H,17,18)
InChIKeyLIXQBJUUJFAEIH-UHFFFAOYSA-N
XLogP1.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid (CID 167974624) is 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid is COC1CCN(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid?
The InChIKey is LIXQBJUUJFAEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-21-10-4-6-16(7-5-10)22(19,20)15-12-3-2-9(14)8-11(12)13(17)18/h2-3,8,10,15H,4-7H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid?
5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid has a molecular weight of 348.81 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 167974624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).