N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide

C13H13F17N2O2S — CID 163324417

IUPACN-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide
SMILESNCCCNS(=O)(=O)CCC(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/C13H13F17N2O2S/c14-6(15,2-5-35(33,34)32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h32H,1-5,31H2
InChIKeyCPBMEZUPXKZJAL-UHFFFAOYSA-N
MW584.29 g/mol
LogP4.65
Rot. Bonds13

About N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide

N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide (PubChem CID 163324417) has the molecular formula C13H13F17N2O2S and a molecular weight of 584.29 g/mol. Its IUPAC name is N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide
PubChem CID163324417
Molecular FormulaC13H13F17N2O2S
Molecular Weight584.29 g/mol
Exact Mass584.04
IUPAC NameN-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide
SMILESNCCCNS(=O)(=O)CCC(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/C13H13F17N2O2S/c14-6(15,2-5-35(33,34)32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h32H,1-5,31H2
InChIKeyCPBMEZUPXKZJAL-UHFFFAOYSA-N
XLogP4.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.29
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Volcano
CID 77797
1-Octanesulfonamide, N-(3-(dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
CID 83421
N-(3-(Dimethylamino)propyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octane-1-sulfonamide
CID 89927646
N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 20436299
N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
CID 49869204
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
CID 88708330
6:2 Fluorotelomer sulfonamido propyl methyl amine
CID 102598504
N-Ethyl-d5-perfluorooctanesulfonamide
CID 102145672
N-Propyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 14512906
N-Butylperfluorooctane-1-sulfonamide
CID 22149415
8:2 Fluorotelomer sulfonamido N,N-dimethyl amine
CID 138394384
N-sulfo propyl perfluorooctane sulfonamide
CID 162396511

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide (CID 163324417) is N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide is NCCCNS(=O)(=O)CCC(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-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide?
The InChIKey is CPBMEZUPXKZJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F17N2O2S/c14-6(15,2-5-35(33,34)32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h32H,1-5,31H2.
What are the key properties of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide?
N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide has a molecular weight of 584.29 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonamide is sourced from PubChem (CID 163324417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).