3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium

C15H19N4O5S+ — CID 162457123

IUPAC3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium
SMILESNS(=O)(=O)n1ccc(-c2ccc(C(=O)NCCC[NH3+])cc2)c1C(=O)O
InChIInChI=1S/C15H18N4O5S/c16-7-1-8-18-14(20)11-4-2-10(3-5-11)12-6-9-19(25(17,23)24)13(12)15(21)22/h2-6,9H,1,7-8,16H2,(H,18,20)(H,21,22)(H2,17,23,24)/p+1
InChIKeyPELVOFFKOIIKHO-UHFFFAOYSA-O
MW367.41 g/mol
LogP-0.73
Rot. Bonds7

About 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium

3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium (PubChem CID 162457123) has the molecular formula C15H19N4O5S+ and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium.

Molecular Properties

Compound Name3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium
PubChem CID162457123
Molecular FormulaC15H19N4O5S+
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium
SMILESNS(=O)(=O)n1ccc(-c2ccc(C(=O)NCCC[NH3+])cc2)c1C(=O)O
InChIInChI=1S/C15H18N4O5S/c16-7-1-8-18-14(20)11-4-2-10(3-5-11)12-6-9-19(25(17,23)24)13(12)15(21)22/h2-6,9H,1,7-8,16H2,(H,18,20)(H,21,22)(H2,17,23,24)/p+1
InChIKeyPELVOFFKOIIKHO-UHFFFAOYSA-O
XLogP-0.73
TPSA159.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium?
The IUPAC name of 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium (CID 162457123) is 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium.
What is the SMILES notation for 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium?
The canonical SMILES for 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium is NS(=O)(=O)n1ccc(-c2ccc(C(=O)NCCC[NH3+])cc2)c1C(=O)O.
What is the InChIKey of 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium?
The InChIKey is PELVOFFKOIIKHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O5S/c16-7-1-8-18-14(20)11-4-2-10(3-5-11)12-6-9-19(25(17,23)24)13(12)15(21)22/h2-6,9H,1,7-8,16H2,(H,18,20)(H,21,22)(H2,17,23,24)/p+1.
What are the key properties of 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium?
3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium has a molecular weight of 367.41 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxy-1-sulfamoylpyrrol-3-yl)benzoyl]amino]propylazanium is sourced from PubChem (CID 162457123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).