1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine

C13H15FN2O3S — CID 107070659

IUPAC1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2cccc(F)c2)C1N=C=O
InChIInChI=1S/C13H15FN2O3S/c1-10-4-3-7-16(13(10)15-9-17)20(18,19)12-6-2-5-11(14)8-12/h2,5-6,8,10,13H,3-4,7H2,1H3
InChIKeyYDGQABDKDZEAAU-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.91
Rot. Bonds3

About 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine

1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine (PubChem CID 107070659) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
PubChem CID107070659
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2cccc(F)c2)C1N=C=O
InChIInChI=1S/C13H15FN2O3S/c1-10-4-3-7-16(13(10)15-9-17)20(18,19)12-6-2-5-11(14)8-12/h2,5-6,8,10,13H,3-4,7H2,1H3
InChIKeyYDGQABDKDZEAAU-UHFFFAOYSA-N
XLogP1.91
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.91
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

1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070589
1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070612
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
[1-(3-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783770
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 113284452
(2R,4S)-1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 124573846
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
1-(3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984029
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 124976182
1-(3-fluorophenyl)sulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498866

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine (CID 107070659) is 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2cccc(F)c2)C1N=C=O.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The InChIKey is YDGQABDKDZEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-10-4-3-7-16(13(10)15-9-17)20(18,19)12-6-2-5-11(14)8-12/h2,5-6,8,10,13H,3-4,7H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine has a molecular weight of 298.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine is sourced from PubChem (CID 107070659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).