N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide

C10H6F18N2O2S — CID 54103322

IUPACN-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide
SMILESNCCN(F)S(=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/C10H6F18N2O2S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)30(28)2-1-29/h1-2,29H2
InChIKeyNCAROCDSCNXJPR-UHFFFAOYSA-N
MW560.20 g/mol
LogP4.43
Rot. Bonds10

About N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide

N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide (PubChem CID 54103322) has the molecular formula C10H6F18N2O2S and a molecular weight of 560.20 g/mol. Its IUPAC name is N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide
PubChem CID54103322
Molecular FormulaC10H6F18N2O2S
Molecular Weight560.20 g/mol
Exact Mass559.99
IUPAC NameN-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide
SMILESNCCN(F)S(=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/C10H6F18N2O2S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)30(28)2-1-29/h1-2,29H2
InChIKeyNCAROCDSCNXJPR-UHFFFAOYSA-N
XLogP4.43
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide (CID 54103322) is N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide is NCCN(F)S(=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-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
The InChIKey is NCAROCDSCNXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F18N2O2S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)30(28)2-1-29/h1-2,29H2.
What are the key properties of N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide has a molecular weight of 560.20 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 54103322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).