1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine

C14H17FN2O3S — CID 107327702

IUPAC1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C14H17FN2O3S/c1-10-7-12(15)8-11(2)14(10)21(19,20)17-6-4-3-5-13(17)16-9-18/h7-8,13H,3-6H2,1-2H3
InChIKeyJWLYVJXYSOALOE-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine

1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine (PubChem CID 107327702) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
PubChem CID107327702
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C14H17FN2O3S/c1-10-7-12(15)8-11(2)14(10)21(19,20)17-6-4-3-5-13(17)16-9-18/h7-8,13H,3-6H2,1-2H3
InChIKeyJWLYVJXYSOALOE-UHFFFAOYSA-N
XLogP2.28
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.28
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

4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-isocyanatomorpholine
CID 107327705
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
CID 107327191
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
CID 105400275
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 107328297
5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103414770
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine (CID 107327702) is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCCCC1N=C=O.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine?
The InChIKey is JWLYVJXYSOALOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-10-7-12(15)8-11(2)14(10)21(19,20)17-6-4-3-5-13(17)16-9-18/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine?
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine has a molecular weight of 312.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine is sourced from PubChem (CID 107327702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).