1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine

C14H17FN2O3S — CID 106743168

IUPAC1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(N=C=O)CC1C
InChIInChI=1S/C14H17FN2O3S/c1-10-7-12(15)3-4-14(10)21(19,20)17-6-5-13(16-9-18)8-11(17)2/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyQXEXEGNEQMAVLJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.01
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine

1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine (PubChem CID 106743168) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine
PubChem CID106743168
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(N=C=O)CC1C
InChIInChI=1S/C14H17FN2O3S/c1-10-7-12(15)3-4-14(10)21(19,20)17-6-5-13(16-9-18)8-11(17)2/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyQXEXEGNEQMAVLJ-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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

2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788650
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
CID 43344378
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739875
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
1-(4-chloro-2-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312471
4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103829091
1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132278
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine (CID 106743168) is 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine is Cc1cc(F)ccc1S(=O)(=O)N1CCC(N=C=O)CC1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine?
The InChIKey is QXEXEGNEQMAVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-10-7-12(15)3-4-14(10)21(19,20)17-6-5-13(16-9-18)8-11(17)2/h3-4,7,11,13H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine?
1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine has a molecular weight of 312.37 g/mol, XLogP of 2.01, 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-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine is sourced from PubChem (CID 106743168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).