N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine

C25H45F12N3O4S2 — CID 163664719

IUPACN-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine
SMILESCCN(CC)CCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CCN(CC)CCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H24F6N2O2S.C12H21F6NO2S/c1-5-20(6-2)9-8-10-21(7-3)24(22,23)13(18,19)12(16,17)11(4,14)15;1-4-19(5-2)8-6-7-9-22(20,21)12(17,18)11(15,16)10(3,13)14/h5-10H2,1-4H3;4-9H2,1-3H3
InChIKeyIXKGNVPFBFUDJX-UHFFFAOYSA-N
MW743.76 g/mol
LogP6.66
Rot. Bonds21

About N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine

N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine (PubChem CID 163664719) has the molecular formula C25H45F12N3O4S2 and a molecular weight of 743.76 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine
PubChem CID163664719
Molecular FormulaC25H45F12N3O4S2
Molecular Weight743.76 g/mol
Exact Mass743.27
IUPAC NameN-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine
SMILESCCN(CC)CCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CCN(CC)CCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H24F6N2O2S.C12H21F6NO2S/c1-5-20(6-2)9-8-10-21(7-3)24(22,23)13(18,19)12(16,17)11(4,14)15;1-4-19(5-2)8-6-7-9-22(20,21)12(17,18)11(15,16)10(3,13)14/h5-10H2,1-4H3;4-9H2,1-3H3
InChIKeyIXKGNVPFBFUDJX-UHFFFAOYSA-N
XLogP6.66
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.76
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine 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

Pentyltripropylammonium bis-(trifluoroethanesulfonyl)amide
CID 129850551
3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
CID 123950433
Bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;tetrabutylazanium
CID 140114707
Bis(trifluoromethylsulfonyl)azanide;1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium
CID 158737367
Bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;tributyl(ethyl)azanium
CID 159067048
4,4-Bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
6,6-Bis(trifluoromethylsulfonyl)hexyl-trihexylazanium
CID 161722731
Trifluoromethanesulfonate;trihexyl-[6-(trifluoromethylsulfonyl)hexyl]azanium
CID 161873040
Diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium
CID 162770359
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,1,2,2,3,3-hexafluoro-N-methylbutane-1-sulfonamide;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine
CID 163589749
N-[3-(diethylamino)propyl]-1,1,2,2,3,3-hexafluoro-N-methylbutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine
CID 163795416
N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine;N',N'-diethylpropane-1,3-diamine;1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride
CID 164054692

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine?
The IUPAC name of N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine (CID 163664719) is N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine.
What is the SMILES notation for N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine?
The canonical SMILES for N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine is CCN(CC)CCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CCN(CC)CCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine?
The InChIKey is IXKGNVPFBFUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F6N2O2S.C12H21F6NO2S/c1-5-20(6-2)9-8-10-21(7-3)24(22,23)13(18,19)12(16,17)11(4,14)15;1-4-19(5-2)8-6-7-9-22(20,21)12(17,18)11(15,16)10(3,13)14/h5-10H2,1-4H3;4-9H2,1-3H3.
What are the key properties of N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine?
N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine has a molecular weight of 743.76 g/mol, XLogP of 6.66, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-N-ethyl-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide;N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine is sourced from PubChem (CID 163664719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).