1-(difluoromethylsulfonyl)-1,4-diazepane

C6H12F2N2O2S — CID 28606474

IUPAC1-(difluoromethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(C(F)F)N1CCCNCC1
InChIInChI=1S/C6H12F2N2O2S/c7-6(8)13(11,12)10-4-1-2-9-3-5-10/h6,9H,1-5H2
InChIKeyTWWOPQSNLVYOJC-UHFFFAOYSA-N
MW214.24 g/mol
LogP-0.17
Rot. Bonds2

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

1-(difluoromethylsulfonyl)-1,4-diazepane (PubChem CID 28606474) has the molecular formula C6H12F2N2O2S and a molecular weight of 214.24 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-1,4-diazepane
PubChem CID28606474
Molecular FormulaC6H12F2N2O2S
Molecular Weight214.24 g/mol
Exact Mass214.06
IUPAC Name1-(difluoromethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(C(F)F)N1CCCNCC1
InChIInChI=1S/C6H12F2N2O2S/c7-6(8)13(11,12)10-4-1-2-9-3-5-10/h6,9H,1-5H2
InChIKeyTWWOPQSNLVYOJC-UHFFFAOYSA-N
XLogP-0.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonyl-1,4-diazepane hydrochloride
CID 17466453
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
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43252320
5-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43252342
1-(Trifluoromethylsulfonyl)-1,4-diazepane
CID 43361738
N-[3-(ethylamino)propyl]-1,1-difluoromethanesulfonamide
CID 43606507
N-(2-aminoethyl)-1,1-difluoro-N-propylmethanesulfonamide
CID 61349163
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-difluoromethanesulfonamide
CID 64004961

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(difluoromethylsulfonyl)-1,4-diazepane (CID 28606474) is 1-(difluoromethylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(difluoromethylsulfonyl)-1,4-diazepane is O=S(=O)(C(F)F)N1CCCNCC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-1,4-diazepane?
The InChIKey is TWWOPQSNLVYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O2S/c7-6(8)13(11,12)10-4-1-2-9-3-5-10/h6,9H,1-5H2.
What are the key properties of 1-(difluoromethylsulfonyl)-1,4-diazepane?
1-(difluoromethylsulfonyl)-1,4-diazepane has a molecular weight of 214.24 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 28606474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).