3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid

C16H20N3O4S+ — CID 162457111

IUPAC3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2ccc(C3CC[NH2+]CC3)cc2)c1C(=O)O
InChIInChI=1S/C16H19N3O4S/c17-24(22,23)19-10-7-14(15(19)16(20)21)13-3-1-11(2-4-13)12-5-8-18-9-6-12/h1-4,7,10,12,18H,5-6,8-9H2,(H,20,21)(H2,17,22,23)/p+1
InChIKeySYMAXUCOVKFWPD-UHFFFAOYSA-O
MW350.42 g/mol
LogP0.35
Rot. Bonds4

About 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid

3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid (PubChem CID 162457111) has the molecular formula C16H20N3O4S+ and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
PubChem CID162457111
Molecular FormulaC16H20N3O4S+
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2ccc(C3CC[NH2+]CC3)cc2)c1C(=O)O
InChIInChI=1S/C16H19N3O4S/c17-24(22,23)19-10-7-14(15(19)16(20)21)13-3-1-11(2-4-13)12-5-8-18-9-6-12/h1-4,7,10,12,18H,5-6,8-9H2,(H,20,21)(H2,17,22,23)/p+1
InChIKeySYMAXUCOVKFWPD-UHFFFAOYSA-O
XLogP0.35
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid (CID 162457111) is 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid is NS(=O)(=O)n1ccc(-c2ccc(C3CC[NH2+]CC3)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The InChIKey is SYMAXUCOVKFWPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O4S/c17-24(22,23)19-10-7-14(15(19)16(20)21)13-3-1-11(2-4-13)12-5-8-18-9-6-12/h1-4,7,10,12,18H,5-6,8-9H2,(H,20,21)(H2,17,22,23)/p+1.
What are the key properties of 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 162457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).