3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine

C11H23F2N3O2S — CID 43252362

IUPAC3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C11H23F2N3O2S/c1-2-10(4-5-14)15-6-3-7-16(9-8-15)19(17,18)11(12)13/h10-11H,2-9,14H2,1H3
InChIKeyXAZYJXWJKJXKSP-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.67
Rot. Bonds6

About 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine

3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 43252362) has the molecular formula C11H23F2N3O2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID43252362
Molecular FormulaC11H23F2N3O2S
Molecular Weight299.39 g/mol
Exact Mass299.15
IUPAC Name3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C11H23F2N3O2S/c1-2-10(4-5-14)15-6-3-7-16(9-8-15)19(17,18)11(12)13/h10-11H,2-9,14H2,1H3
InChIKeyXAZYJXWJKJXKSP-UHFFFAOYSA-N
XLogP0.67
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-[(2-azepan-1-yl-1-methylethyl)amino]ethyl}-N-methylmethanesulfonamide
CID 56713910
N-[3-(3-aminoazepan-1-yl)propyl]methanesulfonamide
CID 70744067
1,1,1-trifluoro-N-[2-[1-[methyl(pentyl)amino]hexan-3-ylamino]ethyl]methanesulfonamide
CID 130305398
N-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)methanesulfonamide
CID 139302396
N-[(4R)-5,5-difluoroazepan-4-yl]methanesulfonamide
CID 177772366
N-[(4R)-5,5-difluoroazepan-4-yl]ethanesulfonamide
CID 177772462
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
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 43252352

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 43252362) is 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine is CCC(CCN)N1CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is XAZYJXWJKJXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F2N3O2S/c1-2-10(4-5-14)15-6-3-7-16(9-8-15)19(17,18)11(12)13/h10-11H,2-9,14H2,1H3.
What are the key properties of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 299.39 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 43252362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).