3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid

C14H19NO5S — CID 61216502

IUPAC3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
SMILESCCOC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19NO5S/c1-2-20-12-6-8-15(9-7-12)21(18,19)13-5-3-4-11(10-13)14(16)17/h3-5,10,12H,2,6-9H2,1H3,(H,16,17)
InChIKeyNZGPGLDDGDQNCL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.57
Rot. Bonds5

About 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid

3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 61216502) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
PubChem CID61216502
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
SMILESCCOC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H19NO5S/c1-2-20-12-6-8-15(9-7-12)21(18,19)13-5-3-4-11(10-13)14(16)17/h3-5,10,12H,2,6-9H2,1H3,(H,16,17)
InChIKeyNZGPGLDDGDQNCL-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
1-[3-(4-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 60873455
1-[3-(4-ethoxypiperidin-1-yl)sulfonylphenyl]ethanamine
CID 61217564
1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one
CID 119992916
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid (CID 61216502) is 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid is CCOC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is NZGPGLDDGDQNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-20-12-6-8-15(9-7-12)21(18,19)13-5-3-4-11(10-13)14(16)17/h3-5,10,12H,2,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid?
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 61216502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).