4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide

C12H11F9N2O4S2 — CID 4070422

IUPAC4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-6-5-7-1-3-8(4-2-7)28(22,24)25/h1-4,23H,5-6H2,(H2,22,24,25)
InChIKeyLGEFNMHGQQWZJQ-UHFFFAOYSA-N
MW482.35 g/mol
LogP2.22
Rot. Bonds8

About 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide

4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide (PubChem CID 4070422) has the molecular formula C12H11F9N2O4S2 and a molecular weight of 482.35 g/mol. Its IUPAC name is 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide
PubChem CID4070422
Molecular FormulaC12H11F9N2O4S2
Molecular Weight482.35 g/mol
Exact Mass482.00
IUPAC Name4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-6-5-7-1-3-8(4-2-7)28(22,24)25/h1-4,23H,5-6H2,(H2,22,24,25)
InChIKeyLGEFNMHGQQWZJQ-UHFFFAOYSA-N
XLogP2.22
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide (CID 4070422) is 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide?
The InChIKey is LGEFNMHGQQWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-6-5-7-1-3-8(4-2-7)28(22,24)25/h1-4,23H,5-6H2,(H2,22,24,25).
What are the key properties of 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide?
4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide has a molecular weight of 482.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 4070422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).