3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid

C15H22N2O4S — CID 97195906

IUPAC3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
SMILESCCN(C)S(=O)(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H22N2O4S/c1-3-16(2)22(20,21)17-9-5-8-14(11-17)12-6-4-7-13(10-12)15(18)19/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyJLFXVVDOBFWBBF-AWEZNQCLSA-N
MW326.42 g/mol
LogP1.76
Rot. Bonds5

About 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid (PubChem CID 97195906) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
PubChem CID97195906
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
SMILESCCN(C)S(=O)(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H22N2O4S/c1-3-16(2)22(20,21)17-9-5-8-14(11-17)12-6-4-7-13(10-12)15(18)19/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyJLFXVVDOBFWBBF-AWEZNQCLSA-N
XLogP1.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72918439
3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97187404
3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72875109
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid (CID 97195906) is 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid is CCN(C)S(=O)(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
The InChIKey is JLFXVVDOBFWBBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-16(2)22(20,21)17-9-5-8-14(11-17)12-6-4-7-13(10-12)15(18)19/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97195906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).