1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine

C13H15FN2O3S — CID 43344378

IUPAC1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC(N=C=O)C1
InChIInChI=1S/C13H15FN2O3S/c1-10-4-5-11(14)7-13(10)20(18,19)16-6-2-3-12(8-16)15-9-17/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyIQYDPOPESKTCMZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.62
Rot. Bonds3

About 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine

1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine (PubChem CID 43344378) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
PubChem CID43344378
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC(N=C=O)C1
InChIInChI=1S/C13H15FN2O3S/c1-10-4-5-11(14)7-13(10)20(18,19)16-6-2-3-12(8-16)15-9-17/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyIQYDPOPESKTCMZ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132458
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
1-(2,5-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
CID 28941143
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
CID 24699747
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 131919037
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine (CID 43344378) is 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine is Cc1ccc(F)cc1S(=O)(=O)N1CCCC(N=C=O)C1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine?
The InChIKey is IQYDPOPESKTCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-10-4-5-11(14)7-13(10)20(18,19)16-6-2-3-12(8-16)15-9-17/h4-5,7,12H,2-3,6,8H2,1H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine?
1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine has a molecular weight of 298.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine is sourced from PubChem (CID 43344378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).