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

C13H23N3O3S — CID 64562308

IUPAC2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane
SMILESCC1CCCCN1S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C13H23N3O3S/c1-12-7-4-6-9-15(12)20(18,19)16-10-5-2-3-8-13(16)14-11-17/h12-13H,2-10H2,1H3
InChIKeyJPBVZRWKIIJCGU-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.64
Rot. Bonds3

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

2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane (PubChem CID 64562308) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane.

Molecular Properties

Compound Name2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane
PubChem CID64562308
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane
SMILESCC1CCCCN1S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C13H23N3O3S/c1-12-7-4-6-9-15(12)20(18,19)16-10-5-2-3-8-13(16)14-11-17/h12-13H,2-10H2,1H3
InChIKeyJPBVZRWKIIJCGU-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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-(2-methylpiperidin-1-yl)sulfonylazepane?
The IUPAC name of 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane (CID 64562308) is 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane.
What is the SMILES notation for 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane?
The canonical SMILES for 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane is CC1CCCCN1S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane?
The InChIKey is JPBVZRWKIIJCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-12-7-4-6-9-15(12)20(18,19)16-10-5-2-3-8-13(16)14-11-17/h12-13H,2-10H2,1H3.
What are the key properties of 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane?
2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane has a molecular weight of 301.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane is sourced from PubChem (CID 64562308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).