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

C17H23F3N2O5S — CID 155824808

IUPAC1-[(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
SMILESCN(C)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-16(2)8-12-11-20-15-10-17(9-14(12)15)21(18,19)13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,12,14-15H,8-11H2,1-2H3;(H,6,7)/t12-,14-,15-;/m1./s1
InChIKeyDAUXSKPPIOKNOT-RVXAEUMZSA-N
MW424.44 g/mol
LogP1.52
Rot. Bonds4

About 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

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 (PubChem CID 155824808) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155824808
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name1-[(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
SMILESCN(C)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-16(2)8-12-11-20-15-10-17(9-14(12)15)21(18,19)13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,12,14-15H,8-11H2,1-2H3;(H,6,7)/t12-,14-,15-;/m1./s1
InChIKeyDAUXSKPPIOKNOT-RVXAEUMZSA-N
XLogP1.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369175
(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 125254474
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021479
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021632
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021634
1-[(3S,3aR,7aR)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021804
(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022372
(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124229302
1-[[(3S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one
CID 124229350
1-[[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one
CID 124235625
1-[[(3S,3aS,6aS)-5-(2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one
CID 124238437
(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124240960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DAUXSKPPIOKNOT-RVXAEUMZSA-N. The full InChI is InChI=1S/C15H22N2O3S.C2HF3O2/c1-16(2)8-12-11-20-15-10-17(9-14(12)15)21(18,19)13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,12,14-15H,8-11H2,1-2H3;(H,6,7)/t12-,14-,15-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 424.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155824808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).