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

C21H18F3N3O6S — CID 73133068

IUPAC[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)NC1COC2C(OC(=O)Nc3cccc(C(F)(F)F)c3)COC12
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)
InChIKeyXMFGBCFXKSKVJY-UHFFFAOYSA-N
MW497.45 g/mol
LogP2.64
Rot. Bonds5

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

[3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 73133068) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is [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[3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID73133068
Molecular FormulaC21H18F3N3O6S
Molecular Weight497.45 g/mol
Exact Mass497.09
IUPAC Name[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)NC1COC2C(OC(=O)Nc3cccc(C(F)(F)F)c3)COC12
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)
InChIKeyXMFGBCFXKSKVJY-UHFFFAOYSA-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

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Related Compounds

[(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
[(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
[(3S,3aR,6R,6aS)-3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883981
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11867383
[(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
[(3S,3aR,6R,6aS)-3-(naphthalen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883410
[(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883978
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883979
[(3S,3aR,6R,6aS)-3-(methanesulfonamido)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883980
[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 40480310
[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73130972
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73133064

Frequently Asked Questions

What is the IUPAC name of [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 [3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 73133068) is [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 [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 [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)NC1COC2C(OC(=O)Nc3cccc(C(F)(F)F)c3)COC12.
What is the InChIKey of [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-UHFFFAOYSA-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).
What are the key properties of [3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[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 [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 73133068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).