5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine

C11H23F2N3O2S — CID 43252342

IUPAC5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESNCCCCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C11H23F2N3O2S/c12-11(13)19(17,18)16-8-4-7-15(9-10-16)6-3-1-2-5-14/h11H,1-10,14H2
InChIKeyXTXFMVXULBJIEV-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.68
Rot. Bonds7

About 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine

5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 43252342) has the molecular formula C11H23F2N3O2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID43252342
Molecular FormulaC11H23F2N3O2S
Molecular Weight299.39 g/mol
Exact Mass299.15
IUPAC Name5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESNCCCCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C11H23F2N3O2S/c12-11(13)19(17,18)16-8-4-7-15(9-10-16)6-3-1-2-5-14/h11H,1-10,14H2
InChIKeyXTXFMVXULBJIEV-UHFFFAOYSA-N
XLogP0.68
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(Trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane
CID 175452367
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
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43252320
5-[4-(Difluoromethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 43252332
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43252362
3-[4-(4,4,4-Trifluorobutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 83048279
2-[4-(4,4,4-Trifluorobutylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 83068460
N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
CID 107493832
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
CID 107493919

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 43252342) is 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine is NCCCCCN1CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is XTXFMVXULBJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F2N3O2S/c12-11(13)19(17,18)16-8-4-7-15(9-10-16)6-3-1-2-5-14/h11H,1-10,14H2.
What are the key properties of 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 299.39 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 43252342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).