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

C11H18N3O4S+ — CID 156742380

IUPAC3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(CC2CC[NH2+]CC2)c1C(=O)O
InChIInChI=1S/C11H17N3O4S/c12-19(17,18)14-6-3-9(10(14)11(15)16)7-8-1-4-13-5-2-8/h3,6,8,13H,1-2,4-5,7H2,(H,15,16)(H2,12,17,18)/p+1
InChIKeyXVOGNVOZYWJDEI-UHFFFAOYSA-O
MW288.35 g/mol
LogP-1.25
Rot. Bonds4

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

3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid (PubChem CID 156742380) has the molecular formula C11H18N3O4S+ and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid
PubChem CID156742380
Molecular FormulaC11H18N3O4S+
Molecular Weight288.35 g/mol
Exact Mass288.10
IUPAC Name3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(CC2CC[NH2+]CC2)c1C(=O)O
InChIInChI=1S/C11H17N3O4S/c12-19(17,18)14-6-3-9(10(14)11(15)16)7-8-1-4-13-5-2-8/h3,6,8,13H,1-2,4-5,7H2,(H,15,16)(H2,12,17,18)/p+1
InChIKeyXVOGNVOZYWJDEI-UHFFFAOYSA-O
XLogP-1.25
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrrolidin-3-yl-1-sulfamoylpyrrole-2-carboxylic acid;hydrochloride
CID 166591524
3-pyrrol-1-yl-1-sulfamoylpyrrole-2-carboxylic acid
CID 146783052
2-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]acetamide
CID 75370712
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-(cyclopropylmethyl)phenol
CID 23014132
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
CID 174517667
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
2-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 169410782
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid (CID 156742380) is 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid is NS(=O)(=O)n1ccc(CC2CC[NH2+]CC2)c1C(=O)O.
What is the InChIKey of 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid?
The InChIKey is XVOGNVOZYWJDEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O4S/c12-19(17,18)14-6-3-9(10(14)11(15)16)7-8-1-4-13-5-2-8/h3,6,8,13H,1-2,4-5,7H2,(H,15,16)(H2,12,17,18)/p+1.
What are the key properties of 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid?
3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ium-4-ylmethyl)-1-sulfamoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 156742380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).