N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

C16H20F17N3O2S — CID 90962469

IUPACN-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESNCCC(CCN)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F17N3O2S/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)39(37,38)36-7-1-2-8(3-5-34)4-6-35/h8,36H,1-7,34-35H2
InChIKeyGJSQRUVYAWKAOY-UHFFFAOYSA-N
MW641.39 g/mol
LogP4.97
Rot. Bonds16

About N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (PubChem CID 90962469) has the molecular formula C16H20F17N3O2S and a molecular weight of 641.39 g/mol. Its IUPAC name is N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
PubChem CID90962469
Molecular FormulaC16H20F17N3O2S
Molecular Weight641.39 g/mol
Exact Mass641.10
IUPAC NameN-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESNCCC(CCN)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F17N3O2S/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)39(37,38)36-7-1-2-8(3-5-34)4-6-35/h8,36H,1-7,34-35H2
InChIKeyGJSQRUVYAWKAOY-UHFFFAOYSA-N
XLogP4.97
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.39
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide 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

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
CID 141055320
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)decane-1-sulfonamide
CID 57144434
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide
CID 141287811
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-hydroxy-dimethylazanium
CID 163324069
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propan-1-amine oxide
CID 165364501
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonohydrazide
CID 155317025
azanium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethanolate
CID 134814664
N-[4-(2-aminoethyl)-6-hydroxyhexyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 87965191
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
CID 138395010
3,4-dihydroxybutyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597766

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The IUPAC name of N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (CID 90962469) is N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The canonical SMILES for N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is NCCC(CCN)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The InChIKey is GJSQRUVYAWKAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F17N3O2S/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)39(37,38)36-7-1-2-8(3-5-34)4-6-35/h8,36H,1-7,34-35H2.
What are the key properties of N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide has a molecular weight of 641.39 g/mol, XLogP of 4.97, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 90962469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).