3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid

C9H18N2O4S — CID 11219497

IUPAC3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid
SMILESO=C1NCCCCC1NCCCS(=O)(=O)O
InChIInChI=1S/C9H18N2O4S/c12-9-8(4-1-2-5-11-9)10-6-3-7-16(13,14)15/h8,10H,1-7H2,(H,11,12)(H,13,14,15)
InChIKeyVHADHYDMQWUZOV-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.48
Rot. Bonds5

About 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid

3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid (PubChem CID 11219497) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid
PubChem CID11219497
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid
SMILESO=C1NCCCCC1NCCCS(=O)(=O)O
InChIInChI=1S/C9H18N2O4S/c12-9-8(4-1-2-5-11-9)10-6-3-7-16(13,14)15/h8,10H,1-7H2,(H,11,12)(H,13,14,15)
InChIKeyVHADHYDMQWUZOV-UHFFFAOYSA-N
XLogP-0.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid (CID 11219497) is 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid is O=C1NCCCCC1NCCCS(=O)(=O)O.
What is the InChIKey of 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid?
The InChIKey is VHADHYDMQWUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c12-9-8(4-1-2-5-11-9)10-6-3-7-16(13,14)15/h8,10H,1-7H2,(H,11,12)(H,13,14,15).
What are the key properties of 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid?
3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxoazepan-3-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 11219497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).