1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide

C9H17F3N2O2S2 — CID 114188384

IUPAC1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide
SMILESCC(CNC1CC1)S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-7(6-13-8-2-3-8)18(15,16)14-4-5-17-9(10,11)12/h7-8,13-14H,2-6H2,1H3
InChIKeyXYKNPXTYEUSRJG-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.30
Rot. Bonds8

About 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide

1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide (PubChem CID 114188384) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide
PubChem CID114188384
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide
SMILESCC(CNC1CC1)S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-7(6-13-8-2-3-8)18(15,16)14-4-5-17-9(10,11)12/h7-8,13-14H,2-6H2,1H3
InChIKeyXYKNPXTYEUSRJG-UHFFFAOYSA-N
XLogP1.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide?
The IUPAC name of 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide (CID 114188384) is 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide.
What is the SMILES notation for 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide?
The canonical SMILES for 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide is CC(CNC1CC1)S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide?
The InChIKey is XYKNPXTYEUSRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-7(6-13-8-2-3-8)18(15,16)14-4-5-17-9(10,11)12/h7-8,13-14H,2-6H2,1H3.
What are the key properties of 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide?
1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide has a molecular weight of 306.38 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide is sourced from PubChem (CID 114188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).