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

C21H24N2O7S — CID 11884078

IUPAC[(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-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)Cc2ccccc2)cc1
InChIInChI=1S/C21H24N2O7S/c1-27-16-9-7-15(8-10-16)22-21(24)30-18-12-29-19-17(11-28-20(18)19)23-31(25,26)13-14-5-3-2-4-6-14/h2-10,17-20,23H,11-13H2,1H3,(H,22,24)/t17-,18+,19+,20+/m0/s1
InChIKeyUAUMZYRPGNKVMV-MTQWCTHYSA-N
MW448.50 g/mol
LogP1.90
Rot. Bonds7

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

[(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 11884078) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
PubChem CID11884078
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-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)Cc2ccccc2)cc1
InChIInChI=1S/C21H24N2O7S/c1-27-16-9-7-15(8-10-16)22-21(24)30-18-12-29-19-17(11-28-20(18)19)23-31(25,26)13-14-5-3-2-4-6-14/h2-10,17-20,23H,11-13H2,1H3,(H,22,24)/t17-,18+,19+,20+/m0/s1
InChIKeyUAUMZYRPGNKVMV-MTQWCTHYSA-N
XLogP1.90
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-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-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (CID 11884078) is [(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-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-(benzylsulfonylamino)-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)Cc2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is UAUMZYRPGNKVMV-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-27-16-9-7-15(8-10-16)22-21(24)30-18-12-29-19-17(11-28-20(18)19)23-31(25,26)13-14-5-3-2-4-6-14/h2-10,17-20,23H,11-13H2,1H3,(H,22,24)/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 448.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 11884078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).