2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane

C13H23N3O3S — CID 64562113

IUPAC2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane
SMILESCC1CCN(S(=O)(=O)N2CCCCCC2N=C=O)CC1
InChIInChI=1S/C13H23N3O3S/c1-12-6-9-15(10-7-12)20(18,19)16-8-4-2-3-5-13(16)14-11-17/h12-13H,2-10H2,1H3
InChIKeyDGVVMVXKHTYOQX-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.50
Rot. Bonds3

About 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane

2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane (PubChem CID 64562113) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane.

Molecular Properties

Compound Name2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane
PubChem CID64562113
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane
SMILESCC1CCN(S(=O)(=O)N2CCCCCC2N=C=O)CC1
InChIInChI=1S/C13H23N3O3S/c1-12-6-9-15(10-7-12)20(18,19)16-8-4-2-3-5-13(16)14-11-17/h12-13H,2-10H2,1H3
InChIKeyDGVVMVXKHTYOQX-UHFFFAOYSA-N
XLogP1.50
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.50
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'}

Analyze 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane 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-(4-methylpiperidin-1-yl)sulfonylazepane?
The IUPAC name of 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane (CID 64562113) is 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane.
What is the SMILES notation for 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane?
The canonical SMILES for 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane is CC1CCN(S(=O)(=O)N2CCCCCC2N=C=O)CC1.
What is the InChIKey of 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane?
The InChIKey is DGVVMVXKHTYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-12-6-9-15(10-7-12)20(18,19)16-8-4-2-3-5-13(16)14-11-17/h12-13H,2-10H2,1H3.
What are the key properties of 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane?
2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane has a molecular weight of 301.41 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane is sourced from PubChem (CID 64562113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).