N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide

C15H8F17NO2S — CID 171042044

IUPACN-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H8F17NO2S/c16-9(17,8(12(22,23)24,13(25,26)27)14(28,29)30)10(18,19)11(20,21)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2
InChIKeyUJSJTUNHNNCYOE-UHFFFAOYSA-N
MW589.27 g/mol
LogP6.28
Rot. Bonds8

About N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide

N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide (PubChem CID 171042044) has the molecular formula C15H8F17NO2S and a molecular weight of 589.27 g/mol. Its IUPAC name is N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide
PubChem CID171042044
Molecular FormulaC15H8F17NO2S
Molecular Weight589.27 g/mol
Exact Mass589.00
IUPAC NameN-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H8F17NO2S/c16-9(17,8(12(22,23)24,13(25,26)27)14(28,29)30)10(18,19)11(20,21)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2
InChIKeyUJSJTUNHNNCYOE-UHFFFAOYSA-N
XLogP6.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.27
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-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

N-benzyl-1,1-difluoroethanesulfonamide
CID 58435981
N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
CID 171042037
N-benzyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
CID 126638199
sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate
CID 23664967
CID 57352622
CID 57352622
(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
CID 57352625
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
CID 70601747
CID 70601747
sodium N-benzylsulfamate
CID 23702294
benzylsulfamic acid;ethane
CID 154691965
N-[(4-phenylphenyl)methyl]sulfamoyl fluoride
CID 138664404
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyprop-2-enyl)octane-1-sulfonamide
CID 165362509

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide?
The IUPAC name of N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide (CID 171042044) is N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide.
What is the SMILES notation for N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide?
The canonical SMILES for N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide is O=S(=O)(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide?
The InChIKey is UJSJTUNHNNCYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F17NO2S/c16-9(17,8(12(22,23)24,13(25,26)27)14(28,29)30)10(18,19)11(20,21)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2.
What are the key properties of N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide?
N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide has a molecular weight of 589.27 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide is sourced from PubChem (CID 171042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).