[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate

C23H26N2O9S — CID 73133038

IUPAC[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
SMILESCOc1ccc(OC)c(S(=O)(=O)NC2COC3C(OC(=O)Nc4cccc(C(C)=O)c4)COC23)c1
InChIInChI=1S/C23H26N2O9S/c1-13(26)14-5-4-6-15(9-14)24-23(27)34-19-12-33-21-17(11-32-22(19)21)25-35(28,29)20-10-16(30-2)7-8-18(20)31-3/h4-10,17,19,21-22,25H,11-12H2,1-3H3,(H,24,27)
InChIKeyKNWRJQZGLQSWIU-UHFFFAOYSA-N
MW506.53 g/mol
LogP1.97
Rot. Bonds8

About [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate

[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate (PubChem CID 73133038) has the molecular formula C23H26N2O9S and a molecular weight of 506.53 g/mol. Its IUPAC name is [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate.

Molecular Properties

Compound Name[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
PubChem CID73133038
Molecular FormulaC23H26N2O9S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
SMILESCOc1ccc(OC)c(S(=O)(=O)NC2COC3C(OC(=O)Nc4cccc(C(C)=O)c4)COC23)c1
InChIInChI=1S/C23H26N2O9S/c1-13(26)14-5-4-6-15(9-14)24-23(27)34-19-12-33-21-17(11-32-22(19)21)25-35(28,29)20-10-16(30-2)7-8-18(20)31-3/h4-10,17,19,21-22,25H,11-12H2,1-3H3,(H,24,27)
InChIKeyKNWRJQZGLQSWIU-UHFFFAOYSA-N
XLogP1.97
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The IUPAC name of [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate (CID 73133038) is [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate.
What is the SMILES notation for [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The canonical SMILES for [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate is COc1ccc(OC)c(S(=O)(=O)NC2COC3C(OC(=O)Nc4cccc(C(C)=O)c4)COC23)c1.
What is the InChIKey of [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The InChIKey is KNWRJQZGLQSWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O9S/c1-13(26)14-5-4-6-15(9-14)24-23(27)34-19-12-33-21-17(11-32-22(19)21)25-35(28,29)20-10-16(30-2)7-8-18(20)31-3/h4-10,17,19,21-22,25H,11-12H2,1-3H3,(H,24,27).
What are the key properties of [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate has a molecular weight of 506.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate is sourced from PubChem (CID 73133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).