1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane

C14H28FN3O2S — CID 75517831

IUPAC1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane
SMILESCN1CCN(C2CCCCN(S(=O)(=O)CCCF)C2)CC1
InChIInChI=1S/C14H28FN3O2S/c1-16-8-10-17(11-9-16)14-5-2-3-7-18(13-14)21(19,20)12-4-6-15/h14H,2-13H2,1H3
InChIKeyLYLFZYPESLGDMC-UHFFFAOYSA-N
MW321.46 g/mol
LogP0.78
Rot. Bonds5

About 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane

1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane (PubChem CID 75517831) has the molecular formula C14H28FN3O2S and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane.

Molecular Properties

Compound Name1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane
PubChem CID75517831
Molecular FormulaC14H28FN3O2S
Molecular Weight321.46 g/mol
Exact Mass321.19
IUPAC Name1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane
SMILESCN1CCN(C2CCCCN(S(=O)(=O)CCCF)C2)CC1
InChIInChI=1S/C14H28FN3O2S/c1-16-8-10-17(11-9-16)14-5-2-3-7-18(13-14)21(19,20)12-4-6-15/h14H,2-13H2,1H3
InChIKeyLYLFZYPESLGDMC-UHFFFAOYSA-N
XLogP0.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane?
The IUPAC name of 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane (CID 75517831) is 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane.
What is the SMILES notation for 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane?
The canonical SMILES for 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane is CN1CCN(C2CCCCN(S(=O)(=O)CCCF)C2)CC1.
What is the InChIKey of 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane?
The InChIKey is LYLFZYPESLGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FN3O2S/c1-16-8-10-17(11-9-16)14-5-2-3-7-18(13-14)21(19,20)12-4-6-15/h14H,2-13H2,1H3.
What are the key properties of 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane?
1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane has a molecular weight of 321.46 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropylsulfonyl)-3-(4-methylpiperazin-1-yl)azepane is sourced from PubChem (CID 75517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).