(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid

C16H22F3N3O6S — CID 127023494

IUPAC(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4S.C2HF3O2/c1-16(2)22(18,19)17-10-13(14-12(17)6-4-8-20-14)21-11-5-3-7-15-9-11;3-2(4,5)1(6)7/h3,5,7,9,12-14H,4,6,8,10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m1./s1
InChIKeyGFZQSCRMVFYPAM-UDYGKFQRSA-N
MW441.43 g/mol
LogP1.13
Rot. Bonds4

About (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid

(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 127023494) has the molecular formula C16H22F3N3O6S and a molecular weight of 441.43 g/mol. Its IUPAC name is (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID127023494
Molecular FormulaC16H22F3N3O6S
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Name(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4S.C2HF3O2/c1-16(2)22(18,19)17-10-13(14-12(17)6-4-8-20-14)21-11-5-3-7-15-9-11;3-2(4,5)1(6)7/h3,5,7,9,12-14H,4,6,8,10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m1./s1
InChIKeyGFZQSCRMVFYPAM-UDYGKFQRSA-N
XLogP1.13
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133137092
1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155828127
(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835297
(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829618
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823799
1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131683075
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopent-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827291
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022939
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847709
[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 98777580
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 133142280

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 127023494) is (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GFZQSCRMVFYPAM-UDYGKFQRSA-N. The full InChI is InChI=1S/C14H21N3O4S.C2HF3O2/c1-16(2)22(18,19)17-10-13(14-12(17)6-4-8-20-14)21-11-5-3-7-15-9-11;3-2(4,5)1(6)7/h3,5,7,9,12-14H,4,6,8,10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).