N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

C8H16F3N3O2S — CID 60891953

IUPACN-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C8H16F3N3O2S/c1-13(7-8(9,10)11)17(15,16)14-5-2-3-12-4-6-14/h12H,2-7H2,1H3
InChIKeyPUVJFPSDSVANKL-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.02
Rot. Bonds3

About N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 60891953) has the molecular formula C8H16F3N3O2S and a molecular weight of 275.30 g/mol. Its IUPAC name is N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID60891953
Molecular FormulaC8H16F3N3O2S
Molecular Weight275.30 g/mol
Exact Mass275.09
IUPAC NameN-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C8H16F3N3O2S/c1-13(7-8(9,10)11)17(15,16)14-5-2-3-12-4-6-14/h12H,2-7H2,1H3
InChIKeyPUVJFPSDSVANKL-UHFFFAOYSA-N
XLogP0.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 60891953) is N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is CN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is PUVJFPSDSVANKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2S/c1-13(7-8(9,10)11)17(15,16)14-5-2-3-12-4-6-14/h12H,2-7H2,1H3.
What are the key properties of N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 275.30 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 60891953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).