(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid

C16H25F3N4O5S — CID 155844957

IUPAC(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-4-17(5-2)12-6-18(13-9-21-8-11(12)13)22(19,20)14-7-16(3)10-15-14;3-2(4,5)1(6)7/h7,10-13H,4-6,8-9H2,1-3H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyXTDZEOUYECSXLY-NLPVPVDASA-N
MW442.46 g/mol
LogP0.78
Rot. Bonds5

About (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid

(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155844957) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155844957
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC Name(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-4-17(5-2)12-6-18(13-9-21-8-11(12)13)22(19,20)14-7-16(3)10-15-14;3-2(4,5)1(6)7/h7,10-13H,4-6,8-9H2,1-3H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyXTDZEOUYECSXLY-NLPVPVDASA-N
XLogP0.78
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid (CID 155844957) is (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid is CCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XTDZEOUYECSXLY-NLPVPVDASA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-4-17(5-2)12-6-18(13-9-21-8-11(12)13)22(19,20)14-7-16(3)10-15-14;3-2(4,5)1(6)7/h7,10-13H,4-6,8-9H2,1-3H3;(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
(3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).