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

C21H23N3O7S — CID 11883346

IUPAC[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H23N3O7S/c1-13(25)22-15-7-9-16(10-8-15)32(27,28)24-17-11-29-20-18(12-30-19(17)20)31-21(26)23-14-5-3-2-4-6-14/h2-10,17-20,24H,11-12H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19+,20+/m0/s1
InChIKeyITDQPMYRDAEHEW-MTQWCTHYSA-N
MW461.50 g/mol
LogP1.71
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883346) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 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-phenylcarbamate.

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-phenylcarbamate
PubChem CID11883346
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H23N3O7S/c1-13(25)22-15-7-9-16(10-8-15)32(27,28)24-17-11-29-20-18(12-30-19(17)20)31-21(26)23-14-5-3-2-4-6-14/h2-10,17-20,24H,11-12H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19+,20+/m0/s1
InChIKeyITDQPMYRDAEHEW-MTQWCTHYSA-N
XLogP1.71
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(4-methoxyphenyl)carbamate
CID 11884072
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11884004
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884166
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883408
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73133064
N4-beta-D-Glucosylsulfanilamide 2,3,4,6-tetraacetate
CID 90478687
N4-beta-D-Glucosylsulfanilamide N,N',2,3,4,6-hexaacetate
CID 90479239
[(3S,3aR,6R,6aS)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883350
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 11883381
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884104
N-(4-(N-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)sulfamoyl)phenyl)isobutyramide
CID 45556696
N-[4-[[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
CID 1025596

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-phenylcarbamate?
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-phenylcarbamate (CID 11883346) is [(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.
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-phenylcarbamate?
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-phenylcarbamate is CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)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-phenylcarbamate?
The InChIKey is ITDQPMYRDAEHEW-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-13(25)22-15-7-9-16(10-8-15)32(27,28)24-17-11-29-20-18(12-30-19(17)20)31-21(26)23-14-5-3-2-4-6-14/h2-10,17-20,24H,11-12H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19+,20+/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-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 461.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylcarbamate is sourced from PubChem (CID 11883346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).