1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine

C13H14F2N2O3S — CID 107070589

IUPAC1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1N=C=O
InChIInChI=1S/C13H14F2N2O3S/c1-9-3-2-6-17(13(9)16-8-18)21(19,20)10-4-5-11(14)12(15)7-10/h4-5,7,9,13H,2-3,6H2,1H3
InChIKeyCPGMMCOLZFCYJY-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.05
Rot. Bonds3

About 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine

1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine (PubChem CID 107070589) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
PubChem CID107070589
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1N=C=O
InChIInChI=1S/C13H14F2N2O3S/c1-9-3-2-6-17(13(9)16-8-18)21(19,20)10-4-5-11(14)12(15)7-10/h4-5,7,9,13H,2-3,6H2,1H3
InChIKeyCPGMMCOLZFCYJY-UHFFFAOYSA-N
XLogP2.05
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.05
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-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070659
1-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070612
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
1-(3,4-difluorophenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868603
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
CID 82854286
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine (CID 107070589) is 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1N=C=O.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
The InChIKey is CPGMMCOLZFCYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-9-3-2-6-17(13(9)16-8-18)21(19,20)10-4-5-11(14)12(15)7-10/h4-5,7,9,13H,2-3,6H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine?
1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine has a molecular weight of 316.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine is sourced from PubChem (CID 107070589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).