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;2,2,2-trifluoroacetic acid

C15H23F3N4O5S — CID 171696263

IUPACN-[(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;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.C2HF3O2/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13;3-2(4,5)1(6)7/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3;(H,6,7)/t10-,11-,13-;/m0./s1
InChIKeyBAYOKROCKYRDBR-SQRKDXEHSA-N
MW428.43 g/mol
LogP0.33
Rot. Bonds4

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;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;2,2,2-trifluoroacetic acid (PubChem CID 171696263) has the molecular formula C15H23F3N4O5S and a molecular weight of 428.43 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(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;2,2,2-trifluoroacetic acid
PubChem CID171696263
Molecular FormulaC15H23F3N4O5S
Molecular Weight428.43 g/mol
Exact Mass428.13
IUPAC NameN-[(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;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.C2HF3O2/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13;3-2(4,5)1(6)7/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3;(H,6,7)/t10-,11-,13-;/m0./s1
InChIKeyBAYOKROCKYRDBR-SQRKDXEHSA-N
XLogP0.33
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

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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;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;2,2,2-trifluoroacetic acid (CID 171696263) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is BAYOKROCKYRDBR-SQRKDXEHSA-N. The full InChI is InChI=1S/C13H22N4O3S.C2HF3O2/c1-16-6-5-14-12(16)9-17-8-10(15-21(2,18)19)13-11(17)4-3-7-20-13;3-2(4,5)1(6)7/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 428.43 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).