3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide

C6H14N2O4S — CID 22967400

IUPAC3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide
SMILESNC(O)CCS(=O)(=O)NCCC=O
InChIInChI=1S/C6H14N2O4S/c7-6(10)2-5-13(11,12)8-3-1-4-9/h4,6,8,10H,1-3,5,7H2
InChIKeyFJFYFVFLFBMIDQ-UHFFFAOYSA-N
MW210.25 g/mol
LogP-1.84
Rot. Bonds7

About 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide

3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide (PubChem CID 22967400) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide
PubChem CID22967400
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide
SMILESNC(O)CCS(=O)(=O)NCCC=O
InChIInChI=1S/C6H14N2O4S/c7-6(10)2-5-13(11,12)8-3-1-4-9/h4,6,8,10H,1-3,5,7H2
InChIKeyFJFYFVFLFBMIDQ-UHFFFAOYSA-N
XLogP-1.84
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide 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 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide?
The IUPAC name of 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide (CID 22967400) is 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide?
The canonical SMILES for 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide is NC(O)CCS(=O)(=O)NCCC=O.
What is the InChIKey of 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide?
The InChIKey is FJFYFVFLFBMIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S/c7-6(10)2-5-13(11,12)8-3-1-4-9/h4,6,8,10H,1-3,5,7H2.
What are the key properties of 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide?
3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide has a molecular weight of 210.25 g/mol, XLogP of -1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxy-N-(3-oxopropyl)propane-1-sulfonamide is sourced from PubChem (CID 22967400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).