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

C20H27F3N2O5S — CID 155851759

IUPACN-[[(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(CC3CCC3)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c21-24(22,16-7-2-1-3-8-16)19-9-15-13-23-18-12-20(11-17(15)18)10-14-5-4-6-14;3-2(4,5)1(6)7/h1-3,7-8,14-15,17-19H,4-6,9-13H2;(H,6,7)/t15-,17-,18-;/m1./s1
InChIKeyLUUFUFQQVIOHKU-GUCVWDHMSA-N
MW464.51 g/mol
LogP2.35
Rot. Bonds6

About 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

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 (PubChem CID 155851759) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID155851759
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC NameN-[[(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(CC3CCC3)C[C@H]12)c1ccccc1
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c21-24(22,16-7-2-1-3-8-16)19-9-15-13-23-18-12-20(11-17(15)18)10-14-5-4-6-14;3-2(4,5)1(6)7/h1-3,7-8,14-15,17-19H,4-6,9-13H2;(H,6,7)/t15-,17-,18-;/m1./s1
InChIKeyLUUFUFQQVIOHKU-GUCVWDHMSA-N
XLogP2.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(CC3CCC3)C[C@H]12)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LUUFUFQQVIOHKU-GUCVWDHMSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2HF3O2/c21-24(22,16-7-2-1-3-8-16)19-9-15-13-23-18-12-20(11-17(15)18)10-14-5-4-6-14;3-2(4,5)1(6)7/h1-3,7-8,14-15,17-19H,4-6,9-13H2;(H,6,7)/t15-,17-,18-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 464.51 g/mol, XLogP of 2.35, 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-(cyclobutylmethyl)-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 155851759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).