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

C22H23F3N2O8S — CID 11883409

IUPAC[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H23F3N2O8S/c1-31-14-6-7-16(32-2)18(9-14)36(29,30)27-15-10-33-20-17(11-34-19(15)20)35-21(28)26-13-5-3-4-12(8-13)22(23,24)25/h3-9,15,17,19-20,27H,10-11H2,1-2H3,(H,26,28)/t15-,17+,19+,20+/m0/s1
InChIKeyMFHCDCYPSUCWIF-JQERWDHBSA-N
MW532.49 g/mol
LogP2.78
Rot. Bonds7

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

[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883409) has the molecular formula C22H23F3N2O8S and a molecular weight of 532.49 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883409
Molecular FormulaC22H23F3N2O8S
Molecular Weight532.49 g/mol
Exact Mass532.11
IUPAC Name[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H23F3N2O8S/c1-31-14-6-7-16(32-2)18(9-14)36(29,30)27-15-10-33-20-17(11-34-19(15)20)35-21(28)26-13-5-3-4-12(8-13)22(23,24)25/h3-9,15,17,19-20,27H,10-11H2,1-2H3,(H,26,28)/t15-,17+,19+,20+/m0/s1
InChIKeyMFHCDCYPSUCWIF-JQERWDHBSA-N
XLogP2.78
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)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 [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883409) is [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is COc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MFHCDCYPSUCWIF-JQERWDHBSA-N. The full InChI is InChI=1S/C22H23F3N2O8S/c1-31-14-6-7-16(32-2)18(9-14)36(29,30)27-15-10-33-20-17(11-34-19(15)20)35-21(28)26-13-5-3-4-12(8-13)22(23,24)25/h3-9,15,17,19-20,27H,10-11H2,1-2H3,(H,26,28)/t15-,17+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 532.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).