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

C21H18F3N3O6S — CID 162822145

IUPAC[(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESN#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=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+/m1/s1
InChIKeyXMFGBCFXKSKVJY-RWQQGDIJSA-N
MW497.45 g/mol
LogP2.64
Rot. Bonds5

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

[(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 162822145) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-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[(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID162822145
Molecular FormulaC21H18F3N3O6S
Molecular Weight497.45 g/mol
Exact Mass497.09
IUPAC Name[(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESN#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=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+/m1/s1
InChIKeyXMFGBCFXKSKVJY-RWQQGDIJSA-N
XLogP2.64
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-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 [(3R,3aR,6R,6aR)-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 [(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 162822145) is [(3R,3aR,6R,6aR)-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 [(3R,3aR,6R,6aR)-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 [(3R,3aR,6R,6aR)-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 [(3R,3aR,6R,6aR)-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-RWQQGDIJSA-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+/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3R,3aR,6R,6aR)-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 [(3R,3aR,6R,6aR)-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 162822145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).