1-(trifluoromethylsulfonyl)-1,4-diazepane

C6H11F3N2O2S — CID 43361738

IUPAC1-(trifluoromethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-1-2-10-3-5-11/h10H,1-5H2
InChIKeyWPYCLDDQSQWHRR-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.13
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)-1,4-diazepane

1-(trifluoromethylsulfonyl)-1,4-diazepane (PubChem CID 43361738) has the molecular formula C6H11F3N2O2S and a molecular weight of 232.23 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)-1,4-diazepane
PubChem CID43361738
Molecular FormulaC6H11F3N2O2S
Molecular Weight232.23 g/mol
Exact Mass232.05
IUPAC Name1-(trifluoromethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-1-2-10-3-5-11/h10H,1-5H2
InChIKeyWPYCLDDQSQWHRR-UHFFFAOYSA-N
XLogP0.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
CID 175452363
1-(Difluoromethylsulfonyl)-1,4-diazepane
CID 28606474
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43251465
2-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 43252244
4-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
CID 43252285
N-[3-(ethylamino)propyl]-1,1,1-trifluoromethanesulfonamide
CID 43606689
N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 55010576
N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 55010625
N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 60891953
1,1-difluoro-N-[2-(propylamino)ethyl]methanesulfonamide
CID 62663877
1,1,1-trifluoro-N-[2-(propylamino)ethyl]methanesulfonamide
CID 62665135
N-(azepan-3-yl)-1,1,1-trifluoromethanesulfonamide
CID 64003493

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(trifluoromethylsulfonyl)-1,4-diazepane (CID 43361738) is 1-(trifluoromethylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)-1,4-diazepane is O=S(=O)(N1CCCNCC1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)-1,4-diazepane?
The InChIKey is WPYCLDDQSQWHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-1-2-10-3-5-11/h10H,1-5H2.
What are the key properties of 1-(trifluoromethylsulfonyl)-1,4-diazepane?
1-(trifluoromethylsulfonyl)-1,4-diazepane has a molecular weight of 232.23 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 43361738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).