N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C17H24F6N4O7S — CID 155834546

About N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834546) has the molecular formula C17H24F6N4O7S and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834546
• Molecular Formula: C17H24F6N4O7S
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H22N4O3S.2C2HF3O2/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13;2*3-2(4,5)1(6)7/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3;2*(H,6,7)/t10-,11-,13-;;/m0../s1
• InChIKey: TWFWDSVPZMCQSZ-XVDSASQMSA-N
• XLogP: 0.97
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155834546) is N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TWFWDSVPZMCQSZ-XVDSASQMSA-N. The full InChI is InChI=1S/C13H22N4O3S.2C2HF3O2/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13;2*3-2(4,5)1(6)7/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3;2*(H,6,7)/t10-,11-,13-;;/m0../s1.

What are the key properties of N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.46 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).