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

C15H22N2O4S — CID 72878060

IUPAC3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
SMILESCCN(C)S(=O)(=O)N1CCCC(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)
InChIKeyJLFXVVDOBFWBBF-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.76
Rot. Bonds5

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

3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid (PubChem CID 72878060) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
PubChem CID72878060
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
SMILESCCN(C)S(=O)(=O)N1CCCC(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)
InChIKeyJLFXVVDOBFWBBF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid (CID 72878060) is 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid is CCN(C)S(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
The InChIKey is JLFXVVDOBFWBBF-UHFFFAOYSA-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).
What are the key properties of 3-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid?
3-[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-[1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72878060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).