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

C22H25F3N2O5S — CID 155824752

IUPACN-[[(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(Cc3ccccc3)C[C@H]12)c1ccccc1
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c23-26(24,18-9-5-2-6-10-18)21-11-17-15-25-20-14-22(13-19(17)20)12-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-10,17,19-21H,11-15H2;(H,6,7)/t17-,19-,20-;/m1./s1
InChIKeyPMICAADJZPSQSZ-YGJXXQMASA-N
MW486.51 g/mol
LogP2.75
Rot. Bonds6

About 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

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 (PubChem CID 155824752) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID155824752
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC NameN-[[(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(Cc3ccccc3)C[C@H]12)c1ccccc1
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c23-26(24,18-9-5-2-6-10-18)21-11-17-15-25-20-14-22(13-19(17)20)12-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-10,17,19-21H,11-15H2;(H,6,7)/t17-,19-,20-;/m1./s1
InChIKeyPMICAADJZPSQSZ-YGJXXQMASA-N
XLogP2.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 91800526
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
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-[[(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
N-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155827251
N-[[(3S,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 155827272
N-[[(3R,3aS,6aS)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155830815
(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831798
N-[[(3R,3aS,6aS)-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831938
(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155834954
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
N-[[(3R,3aS,6aS)-5-(cyclobutylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155851759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(Cc3ccccc3)C[C@H]12)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PMICAADJZPSQSZ-YGJXXQMASA-N. The full InChI is InChI=1S/C20H24N2O3S.C2HF3O2/c23-26(24,18-9-5-2-6-10-18)21-11-17-15-25-20-14-22(13-19(17)20)12-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-10,17,19-21H,11-15H2;(H,6,7)/t17-,19-,20-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 486.51 g/mol, XLogP of 2.75, 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-benzyl-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 155824752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).