2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid

C14H19NO5S — CID 107390980

IUPAC2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C14H19NO5S/c1-14(20-2)8-5-9-15(10-14)21(18,19)12-7-4-3-6-11(12)13(16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,17)
InChIKeyRYURSKONFDHAJY-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.57
Rot. Bonds4

About 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid

2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 107390980) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID107390980
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C14H19NO5S/c1-14(20-2)8-5-9-15(10-14)21(18,19)12-7-4-3-6-11(12)13(16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,17)
InChIKeyRYURSKONFDHAJY-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Probenecid
CID 4911
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CID 14604
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4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-(Morpholine-4-sulfonyl)benzoic acid
CID 559416
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 107390980) is 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid is COC1(C)CCCN(S(=O)(=O)c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is RYURSKONFDHAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(20-2)8-5-9-15(10-14)21(18,19)12-7-4-3-6-11(12)13(16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid?
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 313.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107390980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).