N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H27F3N2O6S — CID 155842712

IUPACN-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(C3CCOCC3)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H26N2O4S.C2HF3O2/c21-25(22,16-4-2-1-3-5-16)19-10-14-13-24-18-12-20(11-17(14)18)15-6-8-23-9-7-15;3-2(4,5)1(6)7/h1-5,14-15,17-19H,6-13H2;(H,6,7)/t14-,17-,18-;/m1./s1
InChIKeyUMWVVLWDIUUCJV-ZYCNAHKISA-N
MW480.51 g/mol
LogP1.72
Rot. Bonds5

About N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155842712) has the molecular formula C20H27F3N2O6S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155842712
Molecular FormulaC20H27F3N2O6S
Molecular Weight480.51 g/mol
Exact Mass480.15
IUPAC NameN-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(C3CCOCC3)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H26N2O4S.C2HF3O2/c21-25(22,16-4-2-1-3-5-16)19-10-14-13-24-18-12-20(11-17(14)18)15-6-8-23-9-7-15;3-2(4,5)1(6)7/h1-5,14-15,17-19H,6-13H2;(H,6,7)/t14-,17-,18-;/m1./s1
InChIKeyUMWVVLWDIUUCJV-ZYCNAHKISA-N
XLogP1.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155842712) is N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(C3CCOCC3)C[C@H]12)c1ccccc1.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMWVVLWDIUUCJV-ZYCNAHKISA-N. The full InChI is InChI=1S/C18H26N2O4S.C2HF3O2/c21-25(22,16-4-2-1-3-5-16)19-10-14-13-24-18-12-20(11-17(14)18)15-6-8-23-9-7-15;3-2(4,5)1(6)7/h1-5,14-15,17-19H,6-13H2;(H,6,7)/t14-,17-,18-;/m1./s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.51 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).