(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid

C18H24F4N2O5S — CID 155832081

IUPAC(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H]3OCCC[C@H]32)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-11-6-7-12(9-13(11)17)23(20,21)19-10-15(18(2)3)16-14(19)5-4-8-22-16;3-2(4,5)1(6)7/h6-7,9,14-16H,4-5,8,10H2,1-3H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyRJUYMXIGUXDXFK-IFKKJYDISA-N
MW456.46 g/mol
LogP2.25
Rot. Bonds3

About (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid

(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155832081) has the molecular formula C18H24F4N2O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155832081
Molecular FormulaC18H24F4N2O5S
Molecular Weight456.46 g/mol
Exact Mass456.13
IUPAC Name(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H]3OCCC[C@H]32)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-11-6-7-12(9-13(11)17)23(20,21)19-10-15(18(2)3)16-14(19)5-4-8-22-16;3-2(4,5)1(6)7/h6-7,9,14-16H,4-5,8,10H2,1-3H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyRJUYMXIGUXDXFK-IFKKJYDISA-N
XLogP2.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127021388
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021479
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021632
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021634
1-[(3S,3aR,7aR)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021804
(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023527
(4R,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023528
(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023906
(4S,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023908
2-[Methyl-[6-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyhexyl]amino]acetic acid
CID 22567955
[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate
CID 45257988

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid (CID 155832081) is (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](N(C)C)[C@H]3OCCC[C@H]32)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RJUYMXIGUXDXFK-IFKKJYDISA-N. The full InChI is InChI=1S/C16H23FN2O3S.C2HF3O2/c1-11-6-7-12(9-13(11)17)23(20,21)19-10-15(18(2)3)16-14(19)5-4-8-22-16;3-2(4,5)1(6)7/h6-7,9,14-16H,4-5,8,10H2,1-3H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid?
(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).