[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C22H22F3N3O7S — CID 73133064

IUPAC[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2COC3C(OC(=O)Nc4cccc(C(F)(F)F)c4)COC23)cc1
InChIInChI=1S/C22H22F3N3O7S/c1-12(29)26-14-5-7-16(8-6-14)36(31,32)28-17-10-33-20-18(11-34-19(17)20)35-21(30)27-15-4-2-3-13(9-15)22(23,24)25/h2-9,17-20,28H,10-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyDWNOXSOEUNDSLL-UHFFFAOYSA-N
MW529.49 g/mol
LogP2.73
Rot. Bonds6

About [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 73133064) has the molecular formula C22H22F3N3O7S and a molecular weight of 529.49 g/mol. Its IUPAC name is [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID73133064
Molecular FormulaC22H22F3N3O7S
Molecular Weight529.49 g/mol
Exact Mass529.11
IUPAC Name[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2COC3C(OC(=O)Nc4cccc(C(F)(F)F)c4)COC23)cc1
InChIInChI=1S/C22H22F3N3O7S/c1-12(29)26-14-5-7-16(8-6-14)36(31,32)28-17-10-33-20-18(11-34-19(17)20)35-21(30)27-15-4-2-3-13(9-15)22(23,24)25/h2-9,17-20,28H,10-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyDWNOXSOEUNDSLL-UHFFFAOYSA-N
XLogP2.73
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,3aR,6R,6aS)-3-(thiophen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883413
[(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-[(2-cyanophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883412
[(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-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11912077
[(3S,3aR,6R,6aS)-3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883981
[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium
CID 11867435
[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11867436
[(3S,3aR,6R,6aS)-3-acetamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883394
[(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
[(3S,3aR,6R,6aS)-3-(naphthalen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883410

Frequently Asked Questions

What is the IUPAC name of [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 73133064) is [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is CC(=O)Nc1ccc(S(=O)(=O)NC2COC3C(OC(=O)Nc4cccc(C(F)(F)F)c4)COC23)cc1.
What is the InChIKey of [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DWNOXSOEUNDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O7S/c1-12(29)26-14-5-7-16(8-6-14)36(31,32)28-17-10-33-20-18(11-34-19(17)20)35-21(30)27-15-4-2-3-13(9-15)22(23,24)25/h2-9,17-20,28H,10-11H2,1H3,(H,26,29)(H,27,30).
What are the key properties of [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 529.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 73133064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).