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

C21H21N3O7S — CID 11884076

IUPAC[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C21H21N3O7S/c1-28-15-8-6-14(7-9-15)23-21(25)31-17-12-30-19-16(11-29-20(17)19)24-32(26,27)18-5-3-2-4-13(18)10-22/h2-9,16-17,19-20,24H,11-12H2,1H3,(H,23,25)/t16-,17+,19+,20+/m0/s1
InChIKeyDKZKAGNIIRFQIL-ONCXSQPRSA-N
MW459.48 g/mol
LogP1.63
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 11884076) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 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-methoxyphenyl)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-methoxyphenyl)carbamate
PubChem CID11884076
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
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-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C21H21N3O7S/c1-28-15-8-6-14(7-9-15)23-21(25)31-17-12-30-19-16(11-29-20(17)19)24-32(26,27)18-5-3-2-4-13(18)10-22/h2-9,16-17,19-20,24H,11-12H2,1H3,(H,23,25)/t16-,17+,19+,20+/m0/s1
InChIKeyDKZKAGNIIRFQIL-ONCXSQPRSA-N
XLogP1.63
TPSA135.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.63
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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamate (CID 11884076) is [(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)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-methoxyphenyl)carbamate?
The InChIKey is DKZKAGNIIRFQIL-ONCXSQPRSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-28-15-8-6-14(7-9-15)23-21(25)31-17-12-30-19-16(11-29-20(17)19)24-32(26,27)18-5-3-2-4-13(18)10-22/h2-9,16-17,19-20,24H,11-12H2,1H3,(H,23,25)/t16-,17+,19+,20+/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-methoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 459.48 g/mol, XLogP of 1.63, 6 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-methoxyphenyl)carbamate is sourced from PubChem (CID 11884076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).