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

C21H18F3N3O6S — CID 11883412

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

[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883412) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-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-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 11883412
• Molecular Formula: C21H18F3N3O6S
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.09
• IUPAC Name: [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H18F3N3O6S/c22-21(23,24)13-5-3-6-14(8-13)26-20(28)33-16-11-32-18-15(10-31-19(16)18)27-34(29,30)17-7-2-1-4-12(17)9-25/h1-8,15-16,18-19,27H,10-11H2,(H,26,28)/t15-,16+,18+,19+/m0/s1
• InChIKey: XMFGBCFXKSKVJY-QFHJOOASSA-N
• XLogP: 2.64
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-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-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883412) is [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-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-[(2-cyanophenyl)sulfonylamino]-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-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is XMFGBCFXKSKVJY-QFHJOOASSA-N. The full InChI is InChI=1S/C21H18F3N3O6S/c22-21(23,24)13-5-3-6-14(8-13)26-20(28)33-16-11-32-18-15(10-31-19(16)18)27-34(29,30)17-7-2-1-4-12(17)9-25/h1-8,15-16,18-19,27H,10-11H2,(H,26,28)/t15-,16+,18+,19+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 497.45 g/mol, XLogP of 2.64, 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-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).