[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C18H17F3N2O6S2 — CID 11883413

IUPAC[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-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)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H17F3N2O6S2/c19-18(20,21)10-3-1-4-11(7-10)22-17(24)29-13-9-28-15-12(8-27-16(13)15)23-31(25,26)14-5-2-6-30-14/h1-7,12-13,15-16,23H,8-9H2,(H,22,24)/t12-,13+,15+,16+/m0/s1
InChIKeyAUTDIGDSXGMSAL-SJXGUFTOSA-N
MW478.47 g/mol
LogP2.83
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883413) has the molecular formula C18H17F3N2O6S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883413
Molecular FormulaC18H17F3N2O6S2
Molecular Weight478.47 g/mol
Exact Mass478.05
IUPAC Name[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-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)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H17F3N2O6S2/c19-18(20,21)10-3-1-4-11(7-10)22-17(24)29-13-9-28-15-12(8-27-16(13)15)23-31(25,26)14-5-2-6-30-14/h1-7,12-13,15-16,23H,8-9H2,(H,22,24)/t12-,13+,15+,16+/m0/s1
InChIKeyAUTDIGDSXGMSAL-SJXGUFTOSA-N
XLogP2.83
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883413) is [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-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)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(=O)(=O)c1cccs1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is AUTDIGDSXGMSAL-SJXGUFTOSA-N. The full InChI is InChI=1S/C18H17F3N2O6S2/c19-18(20,21)10-3-1-4-11(7-10)22-17(24)29-13-9-28-15-12(8-27-16(13)15)23-31(25,26)14-5-2-6-30-14/h1-7,12-13,15-16,23H,8-9H2,(H,22,24)/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 478.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).