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

C19H25F3N2O5S — CID 155830815

IUPACN-[[(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(CC3CC3)C[C@H]12)c1ccccc1
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-23(21,15-4-2-1-3-5-15)18-8-14-12-22-17-11-19(10-16(14)17)9-13-6-7-13;3-2(4,5)1(6)7/h1-5,13-14,16-18H,6-12H2;(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyWIMIGMAOKRXWRJ-XJEXWWMKSA-N
MW450.48 g/mol
LogP1.96
Rot. Bonds6

About 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

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 (PubChem CID 155830815) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID155830815
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC NameN-[[(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(CC3CC3)C[C@H]12)c1ccccc1
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-23(21,15-4-2-1-3-5-15)18-8-14-12-22-17-11-19(10-16(14)17)9-13-6-7-13;3-2(4,5)1(6)7/h1-5,13-14,16-18H,6-12H2;(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyWIMIGMAOKRXWRJ-XJEXWWMKSA-N
XLogP1.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CO[C@@H]2CN(CC3CC3)C[C@H]12)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WIMIGMAOKRXWRJ-XJEXWWMKSA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c20-23(21,15-4-2-1-3-5-15)18-8-14-12-22-17-11-19(10-16(14)17)9-13-6-7-13;3-2(4,5)1(6)7/h1-5,13-14,16-18H,6-12H2;(H,6,7)/t14-,16-,17-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 450.48 g/mol, XLogP of 1.96, 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-(cyclopropylmethyl)-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 155830815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).