2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine

C12H21N3O3S — CID 107070595

IUPAC2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCCCC2)C1N=C=O
InChIInChI=1S/C12H21N3O3S/c1-11-6-5-9-15(12(11)13-10-16)19(17,18)14-7-3-2-4-8-14/h11-12H,2-9H2,1H3
InChIKeyNJQLPYOPORTTQI-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.11
Rot. Bonds3

About 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine

2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine (PubChem CID 107070595) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine.

Molecular Properties

Compound Name2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine
PubChem CID107070595
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCCCC2)C1N=C=O
InChIInChI=1S/C12H21N3O3S/c1-11-6-5-9-15(12(11)13-10-16)19(17,18)14-7-3-2-4-8-14/h11-12H,2-9H2,1H3
InChIKeyNJQLPYOPORTTQI-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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-3-methyl-1-piperidin-1-ylsulfonylpiperidine?
The IUPAC name of 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine (CID 107070595) is 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine.
What is the SMILES notation for 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine?
The canonical SMILES for 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine is CC1CCCN(S(=O)(=O)N2CCCCC2)C1N=C=O.
What is the InChIKey of 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine?
The InChIKey is NJQLPYOPORTTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-11-6-5-9-15(12(11)13-10-16)19(17,18)14-7-3-2-4-8-14/h11-12H,2-9H2,1H3.
What are the key properties of 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine?
2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine has a molecular weight of 287.38 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methyl-1-piperidin-1-ylsulfonylpiperidine is sourced from PubChem (CID 107070595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).