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

C22H25N3O8S — CID 11884072

IUPAC[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C22H25N3O8S/c1-13(26)23-14-5-9-17(10-6-14)34(28,29)25-18-11-31-21-19(12-32-20(18)21)33-22(27)24-15-3-7-16(30-2)8-4-15/h3-10,18-21,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+,20+,21+/m0/s1
InChIKeyHLXBHNKVGPQODP-DOIPELPJSA-N
MW491.52 g/mol
LogP1.72
Rot. Bonds7

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

[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 11884072) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
PubChem CID11884072
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C22H25N3O8S/c1-13(26)23-14-5-9-17(10-6-14)34(28,29)25-18-11-31-21-19(12-32-20(18)21)33-22(27)24-15-3-7-16(30-2)8-4-15/h3-10,18-21,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+,20+,21+/m0/s1
InChIKeyHLXBHNKVGPQODP-DOIPELPJSA-N
XLogP1.72
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883346
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884041
[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884042
[(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
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884047
[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 25044486
[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11884057
[(3S,3aR,6R,6aS)-3-(naphthalen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11884074
[(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
[(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
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11884079
[(3S,3aR,6R,6aS)-3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11884081

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (CID 11884072) is [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)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-[(4-acetamidophenyl)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-[(4-acetamidophenyl)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)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is HLXBHNKVGPQODP-DOIPELPJSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-13(26)23-14-5-9-17(10-6-14)34(28,29)25-18-11-31-21-19(12-32-20(18)21)33-22(27)24-15-3-7-16(30-2)8-4-15/h3-10,18-21,25H,11-12H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 491.52 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 11884072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).