2-(1,4-diazepan-1-yl)benzenesulfonic acid

C11H16N2O3S — CID 86209666

IUPAC2-(1,4-diazepan-1-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1N1CCCNCC1
InChIInChI=1S/C11H16N2O3S/c14-17(15,16)11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h1-2,4-5,12H,3,6-9H2,(H,14,15,16)
InChIKeyQYTONEIFMAZMNF-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.73
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)benzenesulfonic acid

2-(1,4-diazepan-1-yl)benzenesulfonic acid (PubChem CID 86209666) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)benzenesulfonic acid
PubChem CID86209666
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(1,4-diazepan-1-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1N1CCCNCC1
InChIInChI=1S/C11H16N2O3S/c14-17(15,16)11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h1-2,4-5,12H,3,6-9H2,(H,14,15,16)
InChIKeyQYTONEIFMAZMNF-UHFFFAOYSA-N
XLogP0.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)benzenesulfonic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)benzenesulfonic acid (CID 86209666) is 2-(1,4-diazepan-1-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)benzenesulfonic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)benzenesulfonic acid?
The InChIKey is QYTONEIFMAZMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-17(15,16)11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h1-2,4-5,12H,3,6-9H2,(H,14,15,16).
What are the key properties of 2-(1,4-diazepan-1-yl)benzenesulfonic acid?
2-(1,4-diazepan-1-yl)benzenesulfonic acid has a molecular weight of 256.33 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)benzenesulfonic acid is sourced from PubChem (CID 86209666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).