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

C26H23N3O7S — CID 11884045

IUPAC[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESN#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23N3O7S/c27-14-17-6-4-5-9-23(17)37(31,32)29-21-15-33-25-22(16-34-24(21)25)36-26(30)28-18-10-12-20(13-11-18)35-19-7-2-1-3-8-19/h1-13,21-22,24-25,29H,15-16H2,(H,28,30)/t21-,22+,24+,25+/m0/s1
InChIKeyXFKICQTYWLHEFG-WREZULKGSA-N
MW521.55 g/mol
LogP3.41
Rot. Bonds7

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

[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 11884045) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)carbamate
PubChem CID11884045
Molecular FormulaC26H23N3O7S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC Name[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESN#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23N3O7S/c27-14-17-6-4-5-9-23(17)37(31,32)29-21-15-33-25-22(16-34-24(21)25)36-26(30)28-18-10-12-20(13-11-18)35-19-7-2-1-3-8-19/h1-13,21-22,24-25,29H,15-16H2,(H,28,30)/t21-,22+,24+,25+/m0/s1
InChIKeyXFKICQTYWLHEFG-WREZULKGSA-N
XLogP3.41
TPSA135.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate with MolForge

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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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)carbamate (CID 11884045) is [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)carbamate is N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1.
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-(4-phenoxyphenyl)carbamate?
The InChIKey is XFKICQTYWLHEFG-WREZULKGSA-N. The full InChI is InChI=1S/C26H23N3O7S/c27-14-17-6-4-5-9-23(17)37(31,32)29-21-15-33-25-22(16-34-24(21)25)36-26(30)28-18-10-12-20(13-11-18)35-19-7-2-1-3-8-19/h1-13,21-22,24-25,29H,15-16H2,(H,28,30)/t21-,22+,24+,25+/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-(4-phenoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 521.55 g/mol, XLogP of 3.41, 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-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 11884045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).