N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide

C12H22F3N3O2S — CID 82794527

IUPACN-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide
SMILESO=S(=O)(NC1CCC(C(F)(F)F)NC1)N1CCCCCC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)11-6-5-10(9-16-11)17-21(19,20)18-7-3-1-2-4-8-18/h10-11,16-17H,1-9H2
InChIKeyAGBMTAHHIZNDNW-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.38
Rot. Bonds3

About N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide

N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide (PubChem CID 82794527) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide
PubChem CID82794527
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC NameN-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide
SMILESO=S(=O)(NC1CCC(C(F)(F)F)NC1)N1CCCCCC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)11-6-5-10(9-16-11)17-21(19,20)18-7-3-1-2-4-8-18/h10-11,16-17H,1-9H2
InChIKeyAGBMTAHHIZNDNW-UHFFFAOYSA-N
XLogP1.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide?
The IUPAC name of N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide (CID 82794527) is N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide.
What is the SMILES notation for N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide?
The canonical SMILES for N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide is O=S(=O)(NC1CCC(C(F)(F)F)NC1)N1CCCCCC1.
What is the InChIKey of N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide?
The InChIKey is AGBMTAHHIZNDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c13-12(14,15)11-6-5-10(9-16-11)17-21(19,20)18-7-3-1-2-4-8-18/h10-11,16-17H,1-9H2.
What are the key properties of N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide?
N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide has a molecular weight of 329.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(trifluoromethyl)piperidin-3-yl]azepane-1-sulfonamide is sourced from PubChem (CID 82794527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).