N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide

C15H33F3N4O2S — CID 130303695

IUPACN-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)CCC(CN(CC)CC)NCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H33F3N4O2S/c1-5-21(6-2)12-9-14(13-22(7-3)8-4)19-10-11-20-25(23,24)15(16,17)18/h14,19-20H,5-13H2,1-4H3
InChIKeySVVKEJWCUQMNIX-UHFFFAOYSA-N
MW390.52 g/mol
LogP1.46
Rot. Bonds14

About N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 130303695) has the molecular formula C15H33F3N4O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID130303695
Molecular FormulaC15H33F3N4O2S
Molecular Weight390.52 g/mol
Exact Mass390.23
IUPAC NameN-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)CCC(CN(CC)CC)NCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H33F3N4O2S/c1-5-21(6-2)12-9-14(13-22(7-3)8-4)19-10-11-20-25(23,24)15(16,17)18/h14,19-20H,5-13H2,1-4H3
InChIKeySVVKEJWCUQMNIX-UHFFFAOYSA-N
XLogP1.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 130303695) is N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide is CCN(CC)CCC(CN(CC)CC)NCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SVVKEJWCUQMNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33F3N4O2S/c1-5-21(6-2)12-9-14(13-22(7-3)8-4)19-10-11-20-25(23,24)15(16,17)18/h14,19-20H,5-13H2,1-4H3.
What are the key properties of N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 390.52 g/mol, XLogP of 1.46, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 130303695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).