2-isocyanato-1-piperidin-1-ylsulfonylazepane

C12H21N3O3S — CID 64562112

IUPAC2-isocyanato-1-piperidin-1-ylsulfonylazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H21N3O3S/c16-11-13-12-7-3-1-6-10-15(12)19(17,18)14-8-4-2-5-9-14/h12H,1-10H2
InChIKeyLYCALPTZTRNRKM-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.25
Rot. Bonds3

About 2-isocyanato-1-piperidin-1-ylsulfonylazepane

2-isocyanato-1-piperidin-1-ylsulfonylazepane (PubChem CID 64562112) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-isocyanato-1-piperidin-1-ylsulfonylazepane.

Molecular Properties

Compound Name2-isocyanato-1-piperidin-1-ylsulfonylazepane
PubChem CID64562112
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name2-isocyanato-1-piperidin-1-ylsulfonylazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H21N3O3S/c16-11-13-12-7-3-1-6-10-15(12)19(17,18)14-8-4-2-5-9-14/h12H,1-10H2
InChIKeyLYCALPTZTRNRKM-UHFFFAOYSA-N
XLogP1.25
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.25
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 2-isocyanato-1-piperidin-1-ylsulfonylazepane?
The IUPAC name of 2-isocyanato-1-piperidin-1-ylsulfonylazepane (CID 64562112) is 2-isocyanato-1-piperidin-1-ylsulfonylazepane.
What is the SMILES notation for 2-isocyanato-1-piperidin-1-ylsulfonylazepane?
The canonical SMILES for 2-isocyanato-1-piperidin-1-ylsulfonylazepane is O=C=NC1CCCCCN1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-isocyanato-1-piperidin-1-ylsulfonylazepane?
The InChIKey is LYCALPTZTRNRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c16-11-13-12-7-3-1-6-10-15(12)19(17,18)14-8-4-2-5-9-14/h12H,1-10H2.
What are the key properties of 2-isocyanato-1-piperidin-1-ylsulfonylazepane?
2-isocyanato-1-piperidin-1-ylsulfonylazepane has a molecular weight of 287.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-piperidin-1-ylsulfonylazepane is sourced from PubChem (CID 64562112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).