5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid

C9H15N3O4S — CID 87207304

IUPAC5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid
SMILESO=CNC(CCCCS(=O)(=O)O)c1ncc[nH]1
InChIInChI=1S/C9H15N3O4S/c13-7-12-8(9-10-4-5-11-9)3-1-2-6-17(14,15)16/h4-5,7-8H,1-3,6H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyAKDNJIRLCKBAOB-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.25
Rot. Bonds8

About 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid

5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid (PubChem CID 87207304) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid
PubChem CID87207304
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid
SMILESO=CNC(CCCCS(=O)(=O)O)c1ncc[nH]1
InChIInChI=1S/C9H15N3O4S/c13-7-12-8(9-10-4-5-11-9)3-1-2-6-17(14,15)16/h4-5,7-8H,1-3,6H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyAKDNJIRLCKBAOB-UHFFFAOYSA-N
XLogP0.25
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid?
The IUPAC name of 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid (CID 87207304) is 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid.
What is the SMILES notation for 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid?
The canonical SMILES for 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid is O=CNC(CCCCS(=O)(=O)O)c1ncc[nH]1.
What is the InChIKey of 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid?
The InChIKey is AKDNJIRLCKBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c13-7-12-8(9-10-4-5-11-9)3-1-2-6-17(14,15)16/h4-5,7-8H,1-3,6H2,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid?
5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formamido-5-(1H-imidazol-2-yl)pentane-1-sulfonic acid is sourced from PubChem (CID 87207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).