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

C18H25F3N2O5S — CID 155827251

IUPACN-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C[C@@H]2[C@@H](CNS(=O)(=O)c3ccccc3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-12(2)18-9-15-13(11-21-16(15)10-18)8-17-22(19,20)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13,15-17H,8-11H2,1-2H3;(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyTXMXQBWUNXGKQB-QALYCTJVSA-N
MW438.47 g/mol
LogP1.95
Rot. Bonds5

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

N-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155827251) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155827251
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC NameN-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C[C@@H]2[C@@H](CNS(=O)(=O)c3ccccc3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-12(2)18-9-15-13(11-21-16(15)10-18)8-17-22(19,20)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13,15-17H,8-11H2,1-2H3;(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyTXMXQBWUNXGKQB-QALYCTJVSA-N
XLogP1.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,3aS,6aS)-5-propan-2-yl-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-[[(3S,3aS,6aS)-5-propan-2-yl-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-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155827251) is N-[[(3S,3aS,6aS)-5-propan-2-yl-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-[[(3S,3aS,6aS)-5-propan-2-yl-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-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)N1C[C@@H]2[C@@H](CNS(=O)(=O)c3ccccc3)CO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXMXQBWUNXGKQB-QALYCTJVSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-12(2)18-9-15-13(11-21-16(15)10-18)8-17-22(19,20)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13,15-17H,8-11H2,1-2H3;(H,6,7)/t13-,15+,16+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-propan-2-yl-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 438.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-propan-2-yl-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 155827251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).