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

C16H20N3O4S+ — CID 162457133

IUPAC3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2cccc(C3CC[NH2+]CC3)c2)c1C(=O)O
InChIInChI=1S/C16H19N3O4S/c17-24(22,23)19-9-6-14(15(19)16(20)21)13-3-1-2-12(10-13)11-4-7-18-8-5-11/h1-3,6,9-11,18H,4-5,7-8H2,(H,20,21)(H2,17,22,23)/p+1
InChIKeyMTAHDHBVIQBIJH-UHFFFAOYSA-O
MW350.42 g/mol
LogP0.35
Rot. Bonds4

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

3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid (PubChem CID 162457133) has the molecular formula C16H20N3O4S+ and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
PubChem CID162457133
Molecular FormulaC16H20N3O4S+
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2cccc(C3CC[NH2+]CC3)c2)c1C(=O)O
InChIInChI=1S/C16H19N3O4S/c17-24(22,23)19-9-6-14(15(19)16(20)21)13-3-1-2-12(10-13)11-4-7-18-8-5-11/h1-3,6,9-11,18H,4-5,7-8H2,(H,20,21)(H2,17,22,23)/p+1
InChIKeyMTAHDHBVIQBIJH-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-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid (CID 162457133) is 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid is NS(=O)(=O)n1ccc(-c2cccc(C3CC[NH2+]CC3)c2)c1C(=O)O.
What is the InChIKey of 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The InChIKey is MTAHDHBVIQBIJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O4S/c17-24(22,23)19-9-6-14(15(19)16(20)21)13-3-1-2-12(10-13)11-4-7-18-8-5-11/h1-3,6,9-11,18H,4-5,7-8H2,(H,20,21)(H2,17,22,23)/p+1.
What are the key properties of 3-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid?
3-(3-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-(3-piperidin-1-ium-4-ylphenyl)-1-sulfamoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 162457133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).