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

C18H25F3N2O5S — CID 155826072

IUPACN-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(CCc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-22(19,20)17-9-14-12-21-16-11-18(10-15(14)16)8-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-17H,7-12H2,1H3;(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyVHVXXIGKHDDPHU-UDHFTORSSA-N
MW438.47 g/mol
LogP1.36
Rot. Bonds6

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

N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155826072) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155826072
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC NameN-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(CCc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-22(19,20)17-9-14-12-21-16-11-18(10-15(14)16)8-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-17H,7-12H2,1H3;(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyVHVXXIGKHDDPHU-UDHFTORSSA-N
XLogP1.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3aS,6aR)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 127021879
N-[[(3aS,6aR)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022386
N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022434
N-[[(3aS,6aR)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022562
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022796
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962
N-[[(3R,3aS,6aS)-5-[2-(2-fluorophenyl)acetyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124783196
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
N-[[(3R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155824752
1-[(3R,3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155824808
N-[[(3S,3aR,7aR)-5-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826419

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155826072) is N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(CCc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VHVXXIGKHDDPHU-UDHFTORSSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-22(19,20)17-9-14-12-21-16-11-18(10-15(14)16)8-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-17H,7-12H2,1H3;(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 1.36, 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-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).