N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline

C14H19F2N3O2S — CID 133399525

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCC1CN2CCN1CC2)C(F)F
InChIInChI=1S/C14H19F2N3O2S/c15-14(16)22(20,21)13-4-2-1-3-12(13)17-9-11-10-18-5-7-19(11)8-6-18/h1-4,11,14,17H,5-10H2
InChIKeyCKUDAHPSGDJFOX-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.09
Rot. Bonds5

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline (PubChem CID 133399525) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline
PubChem CID133399525
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCC1CN2CCN1CC2)C(F)F
InChIInChI=1S/C14H19F2N3O2S/c15-14(16)22(20,21)13-4-2-1-3-12(13)17-9-11-10-18-5-7-19(11)8-6-18/h1-4,11,14,17H,5-10H2
InChIKeyCKUDAHPSGDJFOX-UHFFFAOYSA-N
XLogP1.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
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2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
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N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 56553419
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CID 55360371
2-(difluoromethylsulfonyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]aniline
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CID 66177121
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
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CID 103705332

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline (CID 133399525) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCC1CN2CCN1CC2)C(F)F.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
The InChIKey is CKUDAHPSGDJFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c15-14(16)22(20,21)13-4-2-1-3-12(13)17-9-11-10-18-5-7-19(11)8-6-18/h1-4,11,14,17H,5-10H2.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline has a molecular weight of 331.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 133399525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).