[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C22H22F3N3O7S — CID 11883408

About [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883408) has the molecular formula C22H22F3N3O7S and a molecular weight of 529.49 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 11883408
• Molecular Formula: C22H22F3N3O7S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.11
• IUPAC Name: [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C22H22F3N3O7S/c1-12(29)26-14-5-7-16(8-6-14)36(31,32)28-17-10-33-20-18(11-34-19(17)20)35-21(30)27-15-4-2-3-13(9-15)22(23,24)25/h2-9,17-20,28H,10-11H2,1H3,(H,26,29)(H,27,30)/t17-,18+,19+,20+/m0/s1
• InChIKey: DWNOXSOEUNDSLL-MTQWCTHYSA-N
• XLogP: 2.73
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883408) is [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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-[(4-acetamidophenyl)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-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is DWNOXSOEUNDSLL-MTQWCTHYSA-N. The full InChI is InChI=1S/C22H22F3N3O7S/c1-12(29)26-14-5-7-16(8-6-14)36(31,32)28-17-10-33-20-18(11-34-19(17)20)35-21(30)27-15-4-2-3-13(9-15)22(23,24)25/h2-9,17-20,28H,10-11H2,1H3,(H,26,29)(H,27,30)/t17-,18+,19+,20+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 529.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).