2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide

C9H18F3N3O2S — CID 114813026

IUPAC2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
SMILESNCC1CCCCCN1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c10-9(11,12)7-14-18(16,17)15-5-3-1-2-4-8(15)6-13/h8,14H,1-7,13H2
InChIKeyHUQRJRDBYQPGNW-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.59
Rot. Bonds4

About 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide

2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide (PubChem CID 114813026) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
PubChem CID114813026
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
SMILESNCC1CCCCCN1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c10-9(11,12)7-14-18(16,17)15-5-3-1-2-4-8(15)6-13/h8,14H,1-7,13H2
InChIKeyHUQRJRDBYQPGNW-UHFFFAOYSA-N
XLogP0.59
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide (CID 114813026) is 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide is NCC1CCCCCN1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
The InChIKey is HUQRJRDBYQPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c10-9(11,12)7-14-18(16,17)15-5-3-1-2-4-8(15)6-13/h8,14H,1-7,13H2.
What are the key properties of 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide has a molecular weight of 289.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide is sourced from PubChem (CID 114813026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).