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

C17H27F3N4O5S — CID 155826215

IUPACN-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2C[C@@H]3[C@@H](CNS(=O)(=O)CC)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-19-8-12(5-16-19)7-18-9-14-13(11-22-15(14)10-18)6-17-23(20,21)4-2;3-2(4,5)1(6)7/h5,8,13-15,17H,3-4,6-7,9-11H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyNLNDZTPTYYKYMB-ONAKXNSWSA-N
MW456.49 g/mol
LogP0.92
Rot. Bonds7

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

N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155826215) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155826215
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC NameN-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2C[C@@H]3[C@@H](CNS(=O)(=O)CC)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-19-8-12(5-16-19)7-18-9-14-13(11-22-15(14)10-18)6-17-23(20,21)4-2;3-2(4,5)1(6)7/h5,8,13-15,17H,3-4,6-7,9-11H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyNLNDZTPTYYKYMB-ONAKXNSWSA-N
XLogP0.92
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155826215) is N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-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-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCn1cc(CN2C[C@@H]3[C@@H](CNS(=O)(=O)CC)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NLNDZTPTYYKYMB-ONAKXNSWSA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-3-19-8-12(5-16-19)7-18-9-14-13(11-22-15(14)10-18)6-17-23(20,21)4-2;3-2(4,5)1(6)7/h5,8,13-15,17H,3-4,6-7,9-11H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-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 456.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-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 155826215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).