N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C22H27F3N2O5S — CID 155824558

IUPACN-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3cccc4ccccc34)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3S.C2HF3O2/c1-2-26(23,24)21-10-17-14-25-20-13-22(12-19(17)20)11-16-8-5-7-15-6-3-4-9-18(15)16;3-2(4,5)1(6)7/h3-9,17,19-21H,2,10-14H2,1H3;(H,6,7)/t17-,19-,20-;/m1./s1
InChIKeyQYZSSVFMRJVFOH-YGJXXQMASA-N
MW488.53 g/mol
LogP2.86
Rot. Bonds6

About N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155824558) has the molecular formula C22H27F3N2O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155824558
Molecular FormulaC22H27F3N2O5S
Molecular Weight488.53 g/mol
Exact Mass488.16
IUPAC NameN-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3cccc4ccccc34)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3S.C2HF3O2/c1-2-26(23,24)21-10-17-14-25-20-13-22(12-19(17)20)11-16-8-5-7-15-6-3-4-9-18(15)16;3-2(4,5)1(6)7/h3-9,17,19-21H,2,10-14H2,1H3;(H,6,7)/t17-,19-,20-;/m1./s1
InChIKeyQYZSSVFMRJVFOH-YGJXXQMASA-N
XLogP2.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;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-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155824558) is N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3cccc4ccccc34)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QYZSSVFMRJVFOH-YGJXXQMASA-N. The full InChI is InChI=1S/C20H26N2O3S.C2HF3O2/c1-2-26(23,24)21-10-17-14-25-20-13-22(12-19(17)20)11-16-8-5-7-15-6-3-4-9-18(15)16;3-2(4,5)1(6)7/h3-9,17,19-21H,2,10-14H2,1H3;(H,6,7)/t17-,19-,20-;/m1./s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).