1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane

C11H19N3O3S — CID 43210435

IUPAC1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane
SMILESO=C=NC1CCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H19N3O3S/c15-10-12-11-6-5-9-14(11)18(16,17)13-7-3-1-2-4-8-13/h11H,1-9H2
InChIKeyJNRMGXJOZDXMJC-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.86
Rot. Bonds3

About 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane

1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane (PubChem CID 43210435) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane
PubChem CID43210435
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane
SMILESO=C=NC1CCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H19N3O3S/c15-10-12-11-6-5-9-14(11)18(16,17)13-7-3-1-2-4-8-13/h11H,1-9H2
InChIKeyJNRMGXJOZDXMJC-UHFFFAOYSA-N
XLogP0.86
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane?
The IUPAC name of 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane (CID 43210435) is 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane.
What is the SMILES notation for 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane?
The canonical SMILES for 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane is O=C=NC1CCCN1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane?
The InChIKey is JNRMGXJOZDXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c15-10-12-11-6-5-9-14(11)18(16,17)13-7-3-1-2-4-8-13/h11H,1-9H2.
What are the key properties of 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane?
1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane has a molecular weight of 273.36 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopyrrolidin-1-yl)sulfonylazepane is sourced from PubChem (CID 43210435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).