2-isocyanato-1-(oxan-4-ylsulfonyl)azepane

C12H20N2O4S — CID 64562701

IUPAC2-isocyanato-1-(oxan-4-ylsulfonyl)azepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H20N2O4S/c15-10-13-12-4-2-1-3-7-14(12)19(16,17)11-5-8-18-9-6-11/h11-12H,1-9H2
InChIKeyJCJGIMCAULLNSI-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.03
Rot. Bonds3

About 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane

2-isocyanato-1-(oxan-4-ylsulfonyl)azepane (PubChem CID 64562701) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(oxan-4-ylsulfonyl)azepane
PubChem CID64562701
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-isocyanato-1-(oxan-4-ylsulfonyl)azepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H20N2O4S/c15-10-13-12-4-2-1-3-7-14(12)19(16,17)11-5-8-18-9-6-11/h11-12H,1-9H2
InChIKeyJCJGIMCAULLNSI-UHFFFAOYSA-N
XLogP1.03
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane 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 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane (CID 64562701) is 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane is O=C=NC1CCCCCN1S(=O)(=O)C1CCOCC1.
What is the InChIKey of 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane?
The InChIKey is JCJGIMCAULLNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-10-13-12-4-2-1-3-7-14(12)19(16,17)11-5-8-18-9-6-11/h11-12H,1-9H2.
What are the key properties of 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane?
2-isocyanato-1-(oxan-4-ylsulfonyl)azepane has a molecular weight of 288.37 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(oxan-4-ylsulfonyl)azepane is sourced from PubChem (CID 64562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).