2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine

C13H23N3O3S — CID 107070648

IUPAC2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCCC(C)C2N=C=O)C1
InChIInChI=1S/C13H23N3O3S/c1-11-5-3-7-15(9-11)20(18,19)16-8-4-6-12(2)13(16)14-10-17/h11-13H,3-9H2,1-2H3
InChIKeyOOMMIVVUSSCLPX-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.36
Rot. Bonds3

About 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine

2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine (PubChem CID 107070648) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine
PubChem CID107070648
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCCC(C)C2N=C=O)C1
InChIInChI=1S/C13H23N3O3S/c1-11-5-3-7-15(9-11)20(18,19)16-8-4-6-12(2)13(16)14-10-17/h11-13H,3-9H2,1-2H3
InChIKeyOOMMIVVUSSCLPX-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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-(3-methylpiperidin-1-yl)sulfonylpiperidine?
The IUPAC name of 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine (CID 107070648) is 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine.
What is the SMILES notation for 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine?
The canonical SMILES for 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine is CC1CCCN(S(=O)(=O)N2CCCC(C)C2N=C=O)C1.
What is the InChIKey of 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine?
The InChIKey is OOMMIVVUSSCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-11-5-3-7-15(9-11)20(18,19)16-8-4-6-12(2)13(16)14-10-17/h11-13H,3-9H2,1-2H3.
What are the key properties of 2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine?
2-isocyanato-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine has a molecular weight of 301.41 g/mol, XLogP of 1.36, 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-(3-methylpiperidin-1-yl)sulfonylpiperidine is sourced from PubChem (CID 107070648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).