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

C10H18F3N3O2S — CID 55010624

IUPACN-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESO=S(=O)(N1CCCNCC1)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)8-16(9-2-3-9)19(17,18)15-6-1-4-14-5-7-15/h9,14H,1-8H2
InChIKeyIQKJYHOWMSREBQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP0.55
Rot. Bonds4

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

N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 55010624) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID55010624
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC NameN-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESO=S(=O)(N1CCCNCC1)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)8-16(9-2-3-9)19(17,18)15-6-1-4-14-5-7-15/h9,14H,1-8H2
InChIKeyIQKJYHOWMSREBQ-UHFFFAOYSA-N
XLogP0.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 156384885
N-ethyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 55010576
N-cyclopropyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
CID 55010578
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
N-methyl-N-(3,3,3-trifluoropropyl)-1,4-diazepane-1-sulfonamide
CID 65538604
N-cyclopropyl-N'-methyl-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 65774927
N'-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-N-ethyl-N'-methylpropane-1,3-diamine
CID 65784620
N'-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-N'-methyl-N-propylpropane-1,3-diamine
CID 65784624
N'-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-N,N'-dimethylpropane-1,3-diamine
CID 65785007
N-cyclopropyl-N'-methyl-N'-[propyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 65785011

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 55010624) is N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is O=S(=O)(N1CCCNCC1)N(CC(F)(F)F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is IQKJYHOWMSREBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c11-10(12,13)8-16(9-2-3-9)19(17,18)15-6-1-4-14-5-7-15/h9,14H,1-8H2.
What are the key properties of N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 301.33 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 55010624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).