[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C21H21F3N2O6S — CID 73133118

IUPAC[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)OC1COC2C(NS(=O)(=O)Cc3ccccc3)COC12
InChIInChI=1S/C21H21F3N2O6S/c22-21(23,24)14-7-4-8-15(9-14)25-20(27)32-17-11-31-18-16(10-30-19(17)18)26-33(28,29)12-13-5-2-1-3-6-13/h1-9,16-19,26H,10-12H2,(H,25,27)
InChIKeyXUTBDRAMEBIAOF-UHFFFAOYSA-N
MW486.47 g/mol
LogP2.91
Rot. Bonds6

About [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 73133118) has the molecular formula C21H21F3N2O6S and a molecular weight of 486.47 g/mol. Its IUPAC name is [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID73133118
Molecular FormulaC21H21F3N2O6S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)OC1COC2C(NS(=O)(=O)Cc3ccccc3)COC12
InChIInChI=1S/C21H21F3N2O6S/c22-21(23,24)14-7-4-8-15(9-14)25-20(27)32-17-11-31-18-16(10-30-19(17)18)26-33(28,29)12-13-5-2-1-3-6-13/h1-9,16-19,26H,10-12H2,(H,25,27)
InChIKeyXUTBDRAMEBIAOF-UHFFFAOYSA-N
XLogP2.91
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 73133118) is [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)OC1COC2C(NS(=O)(=O)Cc3ccccc3)COC12.
What is the InChIKey of [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XUTBDRAMEBIAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6S/c22-21(23,24)14-7-4-8-15(9-14)25-20(27)32-17-11-31-18-16(10-30-19(17)18)26-33(28,29)12-13-5-2-1-3-6-13/h1-9,16-19,26H,10-12H2,(H,25,27).
What are the key properties of [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 486.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 73133118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).