4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid

C15H21NO4S — CID 43311471

IUPAC4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C15H21NO4S/c1-3-12-7-8-13(15(17)18)10-14(12)21(19,20)16-9-5-4-6-11(16)2/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyQGPXWDKEFVHHKH-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.51
Rot. Bonds4

About 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid

4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 43311471) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID43311471
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C15H21NO4S/c1-3-12-7-8-13(15(17)18)10-14(12)21(19,20)16-9-5-4-6-11(16)2/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyQGPXWDKEFVHHKH-UHFFFAOYSA-N
XLogP2.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 43311471) is 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is QGPXWDKEFVHHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-12-7-8-13(15(17)18)10-14(12)21(19,20)16-9-5-4-6-11(16)2/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43311471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).