N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide

C7H12F6N2O2S2 — CID 126608056

IUPACN-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
SMILESCCC(N)(CC)N(SC(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F6N2O2S2/c1-3-5(14,4-2)15(18-6(8,9)10)19(16,17)7(11,12)13/h3-4,14H2,1-2H3
InChIKeyOKEREPHDZJTARH-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.78
Rot. Bonds5

About N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide

N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide (PubChem CID 126608056) has the molecular formula C7H12F6N2O2S2 and a molecular weight of 334.31 g/mol. Its IUPAC name is N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
PubChem CID126608056
Molecular FormulaC7H12F6N2O2S2
Molecular Weight334.31 g/mol
Exact Mass334.02
IUPAC NameN-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
SMILESCCC(N)(CC)N(SC(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F6N2O2S2/c1-3-5(14,4-2)15(18-6(8,9)10)19(16,17)7(11,12)13/h3-4,14H2,1-2H3
InChIKeyOKEREPHDZJTARH-UHFFFAOYSA-N
XLogP2.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[3-(hydroxyamino)pentan-3-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606272
N-(2-aminopropan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606283
N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606293
N-[2-(chloroamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606321
N-(2-aminobutan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126608055
N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126608059
N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 148269461
N-[3-(chloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973214
N-[3-(chloroamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973313
N-(3-aminohexan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156346892
N-(2-aminopentan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 166667972
N-tert-butylsulfinamoyl-1,1,1-trifluoromethanesulfonamide
CID 167420852

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
The IUPAC name of N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide (CID 126608056) is N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide.
What is the SMILES notation for N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
The canonical SMILES for N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide is CCC(N)(CC)N(SC(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
The InChIKey is OKEREPHDZJTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F6N2O2S2/c1-3-5(14,4-2)15(18-6(8,9)10)19(16,17)7(11,12)13/h3-4,14H2,1-2H3.
What are the key properties of N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide?
N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide has a molecular weight of 334.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopentan-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide is sourced from PubChem (CID 126608056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).