ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate

C24H28N2O10S — CID 11884016

IUPACethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cc(OC)ccc2OC)c1
InChIInChI=1S/C24H28N2O10S/c1-4-33-23(27)14-6-5-7-15(10-14)25-24(28)36-19-13-35-21-17(12-34-22(19)21)26-37(29,30)20-11-16(31-2)8-9-18(20)32-3/h5-11,17,19,21-22,26H,4,12-13H2,1-3H3,(H,25,28)/t17-,19+,21+,22+/m0/s1
InChIKeyQJKSIXNPHIYEKJ-RGMHLJPOSA-N
MW536.56 g/mol
LogP1.94
Rot. Bonds9

About ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate

ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate (PubChem CID 11884016) has the molecular formula C24H28N2O10S and a molecular weight of 536.56 g/mol. Its IUPAC name is ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
PubChem CID11884016
Molecular FormulaC24H28N2O10S
Molecular Weight536.56 g/mol
Exact Mass536.15
IUPAC Nameethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cc(OC)ccc2OC)c1
InChIInChI=1S/C24H28N2O10S/c1-4-33-23(27)14-6-5-7-15(10-14)25-24(28)36-19-13-35-21-17(12-34-22(19)21)26-37(29,30)20-11-16(31-2)8-9-18(20)32-3/h5-11,17,19,21-22,26H,4,12-13H2,1-3H3,(H,25,28)/t17-,19+,21+,22+/m0/s1
InChIKeyQJKSIXNPHIYEKJ-RGMHLJPOSA-N
XLogP1.94
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
The IUPAC name of ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate (CID 11884016) is ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
The canonical SMILES for ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cc(OC)ccc2OC)c1.
What is the InChIKey of ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
The InChIKey is QJKSIXNPHIYEKJ-RGMHLJPOSA-N. The full InChI is InChI=1S/C24H28N2O10S/c1-4-33-23(27)14-6-5-7-15(10-14)25-24(28)36-19-13-35-21-17(12-34-22(19)21)26-37(29,30)20-11-16(31-2)8-9-18(20)32-3/h5-11,17,19,21-22,26H,4,12-13H2,1-3H3,(H,25,28)/t17-,19+,21+,22+/m0/s1.
What are the key properties of ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate has a molecular weight of 536.56 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 11884016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).