3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine

C13H16N2O3S — CID 24699747

IUPAC3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCCC(N=C=O)C2)c1
InChIInChI=1S/C13H16N2O3S/c1-11-4-2-6-13(8-11)19(17,18)15-7-3-5-12(9-15)14-10-16/h2,4,6,8,12H,3,5,7,9H2,1H3
InChIKeyHTKQZKGCQPWNLV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.48
Rot. Bonds3

About 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine

3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine (PubChem CID 24699747) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
PubChem CID24699747
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCCC(N=C=O)C2)c1
InChIInChI=1S/C13H16N2O3S/c1-11-4-2-6-13(8-11)19(17,18)15-7-3-5-12(9-15)14-10-16/h2,4,6,8,12H,3,5,7,9H2,1H3
InChIKeyHTKQZKGCQPWNLV-UHFFFAOYSA-N
XLogP1.48
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.48
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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Related Compounds

3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
CID 24706355
1-(3-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132771
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
CID 43344378
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-phenylmethanone
CID 110394558
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine?
The IUPAC name of 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine (CID 24699747) is 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine is Cc1cccc(S(=O)(=O)N2CCCC(N=C=O)C2)c1.
What is the InChIKey of 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine?
The InChIKey is HTKQZKGCQPWNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-11-4-2-6-13(8-11)19(17,18)15-7-3-5-12(9-15)14-10-16/h2,4,6,8,12H,3,5,7,9H2,1H3.
What are the key properties of 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine?
3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine has a molecular weight of 280.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 24699747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).