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

C9H18F3N3O2S — CID 55010576

IUPACN-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C9H18F3N3O2S/c1-2-14(8-9(10,11)12)18(16,17)15-6-3-4-13-5-7-15/h13H,2-8H2,1H3
InChIKeyGRVNRNHDTCBOHF-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.41
Rot. Bonds4

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

N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 55010576) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID55010576
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC NameN-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C9H18F3N3O2S/c1-2-14(8-9(10,11)12)18(16,17)15-6-3-4-13-5-7-15/h13H,2-8H2,1H3
InChIKeyGRVNRNHDTCBOHF-UHFFFAOYSA-N
XLogP0.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-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

Related Compounds

N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 28272931
4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 156294138
4-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 156384885
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43251465
2-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 43252244
1-(Trifluoromethylsulfonyl)-1,4-diazepane
CID 43361738
N'-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-N'-methylpropane-1,3-diamine
CID 55010325
N'-methyl-N'-[propyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 55010519
N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 55010624
N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 55010625
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 55010626
N-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 60891953

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 55010576) is N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is CCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is GRVNRNHDTCBOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-2-14(8-9(10,11)12)18(16,17)15-6-3-4-13-5-7-15/h13H,2-8H2,1H3.
What are the key properties of N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 289.32 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 55010576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).