3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine

C11H13N3O3S — CID 24706355

IUPAC3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
SMILESO=C=NC1CCCN(S(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C11H13N3O3S/c15-9-13-10-3-2-6-14(8-10)18(16,17)11-4-1-5-12-7-11/h1,4-5,7,10H,2-3,6,8H2
InChIKeyIWVMICJTMPRETP-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.57
Rot. Bonds3

About 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine

3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine (PubChem CID 24706355) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine.

Molecular Properties

Compound Name3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
PubChem CID24706355
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
SMILESO=C=NC1CCCN(S(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C11H13N3O3S/c15-9-13-10-3-2-6-14(8-10)18(16,17)11-4-1-5-12-7-11/h1,4-5,7,10H,2-3,6,8H2
InChIKeyIWVMICJTMPRETP-UHFFFAOYSA-N
XLogP0.57
TPSA79.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-3-ylsulfonylpiperidin-3-amine;dihydrochloride
CID 165437566
3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
CID 24699747
(1-pyridin-3-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119968968
3-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylpyridine
CID 60977763
(3R)-N-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95828955
(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119962668
2-methyl-6-[(3R)-1-pyridin-3-ylsulfonylpiperidin-3-yl]pyrazine
CID 125024782
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
N-(2-aminoethyl)-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 63253265
N-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63879976
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine?
The IUPAC name of 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine (CID 24706355) is 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine.
What is the SMILES notation for 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine?
The canonical SMILES for 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine is O=C=NC1CCCN(S(=O)(=O)c2cccnc2)C1.
What is the InChIKey of 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine?
The InChIKey is IWVMICJTMPRETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-9-13-10-3-2-6-14(8-10)18(16,17)11-4-1-5-12-7-11/h1,4-5,7,10H,2-3,6,8H2.
What are the key properties of 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine?
3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine has a molecular weight of 267.31 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine is sourced from PubChem (CID 24706355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).