N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide

C27H44FNO7S — CID 16657161

IUPACN-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H44FNO7S/c1-4-5-6-7-8-9-10-11-12-13-18-33-20-27-25(35-26(2,3)36-27)24(30)23(34-27)19-29-37(31,32)22-16-14-21(28)15-17-22/h14-17,23-25,29-30H,4-13,18-20H2,1-3H3/t23-,24+,25-,27-/m0/s1
InChIKeyFUBMRISHQUMIPC-SFIUMABJSA-N
MW545.71 g/mol
LogP4.65
Rot. Bonds17

About N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide

N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 16657161) has the molecular formula C27H44FNO7S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID16657161
Molecular FormulaC27H44FNO7S
Molecular Weight545.71 g/mol
Exact Mass545.28
IUPAC NameN-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H44FNO7S/c1-4-5-6-7-8-9-10-11-12-13-18-33-20-27-25(35-26(2,3)36-27)24(30)23(34-27)19-29-37(31,32)22-16-14-21(28)15-17-22/h14-17,23-25,29-30H,4-13,18-20H2,1-3H3/t23-,24+,25-,27-/m0/s1
InChIKeyFUBMRISHQUMIPC-SFIUMABJSA-N
XLogP4.65
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide (CID 16657161) is N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is FUBMRISHQUMIPC-SFIUMABJSA-N. The full InChI is InChI=1S/C27H44FNO7S/c1-4-5-6-7-8-9-10-11-12-13-18-33-20-27-25(35-26(2,3)36-27)24(30)23(34-27)19-29-37(31,32)22-16-14-21(28)15-17-22/h14-17,23-25,29-30H,4-13,18-20H2,1-3H3/t23-,24+,25-,27-/m0/s1.
What are the key properties of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 545.71 g/mol, XLogP of 4.65, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16657161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).